Molecule card · MolClass #25336
103271443
103271443: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103271443Liver Toxcicity · compound_name
- MolClass ID
- 25336
- InChIKey
- Not recorded
- Canonical SMILES
- CCOc6nc2cccc(C(=O)OC(C)OC(=O)OC1CCCCC1)c2n6(Cc3ccc(cc3)c5ccccc5(c4nn[nH]n4))
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2ccccc2-c3ccc(cc3)Cn4cnc5cccc([CH]OCO[CH]OC6CCCCC6)c54
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 610.661 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.115
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 103271443