Molecule card · MolClass #25329
103557047
103557047: 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
- 103557047Liver Toxcicity · compound_name
- MolClass ID
- 25329
- InChIKey
- Not recorded
- Canonical SMILES
- COc3ccnc(C[S+]([O-])c1nc2ccc(cc2([nH]1))OC(F)F)c3(OC)
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccccc1C[S+]c2nc3ccccc3[nH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.445
- 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 · 103557047