Molecule card · MolClass #24313
HMDB04160
HMDB04160: 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
- HMDB04160Metabolite Likeness · compound_name
- MolClass ID
- 24313
- InChIKey
- Not recorded
- Canonical SMILES
- CCC=4C(=O)NC(CC3=NC(=Cc2[nH]c(CC1NC(=O)C(C)=C1(CC))c(C)c2(CCC(O)=O))C(CCC(O)=O)=C3(C))C=4(C)
- Standard InChI
- null
- Stored Murcko scaffold
- N=1C(C=CC1CC2C=C[CH]N2)=Cc3ccc([nH]3)CC4C=C[CH]N4
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
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 590.711 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.906
- 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.
Metabolite Likeness
Dataset #15 · HMDB04160