Molecule card · MolClass #24188
HMDB04157
HMDB04157: 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
- HMDB04157Metabolite Likeness · compound_name
- MolClass ID
- 24188
- InChIKey
- Not recorded
- Canonical SMILES
- CCC4C(=O)NC(Cc3[nH]c(Cc2[nH]c(CC1NC(=O)C(C)C1(CC))c(C)c2(CCC(O)=O))c(CCC(O)=O)c3(C))C4(C)
- Standard InChI
- null
- Stored Murcko scaffold
- c1cc([nH]c1Cc2ccc([nH]2)CC3N[CH]CC3)CC4N[CH]CC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 596.759 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.335
- 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 · HMDB04157