Molecule card · MolClass #25347
103250491
103250491: 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
- 103250491Liver Toxcicity · compound_name
- MolClass ID
- 25347
- InChIKey
- Not recorded
- Canonical SMILES
- COc5ccccc5(Oc1c(nc(nc1(OCCO))c2ccnc(c2)c3nn[nH]n3)NS(=O)(=O)c4ccc(cn4)C(C)C)
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2nccc(c2)-c3ncc(Oc4ccccc4)c(n3)NSc5ncccc5
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 208.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 605.627 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.56
- 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 · 103250491