## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HeLa cells at 10 uM by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CNC[C@H](n5cnc6c(=O)[nH]c(N)nc65)O4)N(C)C)C[C@H](n4cnc5c(N)ncnc54)O3)N(C)C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(=O)(N(C)C)N9C[C@@H](COP(=O)(N(C)C)N%10C[C@@H](COP(=O)(N(C)C)N%11C[C@@H](COP(=O)(N(C)C)N%12C[C@@H](COP(=O)(N(C)C)N%13C[C@@H](COP(=O)(N(C)C)N%14C[C@@H](COP(=O)(N(C)C)N%15C[C@@H](COP(=O)(N(C)C)N%16C[C@@H](COP(=O)(N(C)C)N%17C[C@@H](COP(=O)(N(C)C)N%18C[C@@H](COP(=O)(N(C)C)N%19C[C@@H](COP(=O)(N(C)C)N%20C[C@@H](COP(=O)(N(C)C)N%21C[C@@H](COP(=O)(N(C)C)N%22CCN(C(=O)CCNC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)CC%22)O[C@@H](n%22cnc%23c(=O)[nH]c(N)nc%23%22)C%21)O[C@@H](n%21cnc%22c(N)ncnc%22%21)C%20)O[C@@H](n%20cnc%21c(N)ncnc%21%20)C%19)O[C@@H](n%19cnc%20c(N)ncnc%20%19)C%18)O[C@@H](n%18ccc(N)nc%18=O)C%17)O[C@@H](n%17cnc%18c(N)ncnc%18%17)C%16)O[C@@H](n%16ccc(N)nc%16=O)C%15)O[C@@H](n%15cnc%16c(=O)[nH]c(N)nc%16%15)C%14)O[C@@H](n%14cnc%15c(=O)[nH]c(N)nc%15%14)C%13)O[C@@H](n%13cnc%14c(N)ncnc%14%13)C%12)O[C@@H](n%12ccc(N)nc%12=O)C%11)O[C@@H](n%11cnc%12c(N)ncnc%12%11)C%10)O[C@@H](n%10ccc(N)nc%10=O)C9)O[C@@H](n9ccc(N)nc9=O)C8)O[C@@H](n8ccc(N)nc8=O)C7)O[C@@H](n7cnc8c(N)ncnc87)C6)O[C@@H](n6cnc7c(N)ncnc76)C5)O[C@@H](n5cnc6c(N)ncnc65)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1631344
- Molecule type: Oligonucleotide
- Molecular weight: 9363.86
- Heavy atoms: 637
- Hydrogen bond donors: 66
- Hydrogen bond acceptors: 170
- TPSA: 3420.55
- LogP: -8.69
- Rotatable bonds: 212
- Ring count: 60
- Aromatic rings: 37
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CN(P(=O)(OC[C@@H]5CNC[C@H](n6ccc(N)nc6=O)O5)N(C)C)C[C@H](n5cnc6c(N)ncnc65)O4)N(C)C)C[C@H](n4ccc(N)nc4=O)O3)N(C)C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(=O)(N(C)C)N9C[C@@H](COP(=O)(N(C)C)N%10C[C@@H](COP(=O)(N(C)C)N%11C[C@@H](COP(=O)(N(C)C)N%12C[C@@H](COP(=O)(N(C)C)N%13C[C@@H](COP(=O)(N(C)C)N%14C[C@@H](COP(=O)(N(C)C)N%15C[C@@H](COP(=O)(N(C)C)N%16C[C@@H](COP(=O)(N(C)C)N%17C[C@@H](COP(=O)(N(C)C)N%18C[C@@H](COP(=O)(N(C)C)N%19C[C@@H](COP(=O)(N(C)C)N%20C[C@@H](COP(=O)(N(C)C)N%21C[C@@H](COP(=O)(N(C)C)N%22C[C@@H](COP(=O)(N(C)C)N%23CCN(C(=O)CCNC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)CC%23)O[C@@H](n%23ccc(N)nc%23=O)C%22)O[C@@H](n%22cnc%23c(N)ncnc%23%22)C%21)O[C@@H](n%21cnc%22c(N)ncnc%22%21)C%20)O[C@@H](n%20ccc(N)nc%20=O)C%19)O[C@@H](n%19cnc%20c(=O)[nH]c(N)nc%20%19)C%18)O[C@@H](n%18ccc(N)nc%18=O)C%17)O[C@@H](n%17cnc%18c(N)ncnc%18%17)C%16)O[C@@H](n%16cnc%17c(=O)[nH]c(N)nc%17%16)C%15)O[C@@H](n%15ccc(N)nc%15=O)C%14)O[C@@H](n%14ccc(N)nc%14=O)C%13)O[C@@H](n%13cc(C)c(=O)[nH]c%13=O)C%12)O[C@@H](n%12cnc%13c(=O)[nH]c(N)nc%13%12)C%11)O[C@@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)C%10)O[C@@H](n%10cnc%11c(N)ncnc%11%10)C9)O[C@@H](n9ccc(N)nc9=O)C8)O[C@@H](n8ccc(N)nc8=O)C7)O[C@@H](n7cnc8c(N)ncnc87)C6)O[C@@H](n6ccc(N)nc6=O)C5)O[C@@H](n5ccc(N)nc5=O)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1631338
- Molecule type: Oligonucleotide
- Molecular weight: 9913.31
- Heavy atoms: 672
- Hydrogen bond donors: 68
- Hydrogen bond acceptors: 177
- TPSA: 3585.5
- LogP: -11.55
- Rotatable bonds: 224
- Ring count: 60
- Aromatic rings: 35
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0