Molecule card · MolClass #24203
HMDB02160
HMDB02160: 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
- HMDB02160Metabolite Likeness · compound_name
- MolClass ID
- 24203
- InChIKey
- Not recorded
- Canonical SMILES
- C=CC2=C(C)C=1CC5=NC(Cc4[nH]c(CC3N=C(CC2(N=1))C(C)=C3(CCC(O)=O))c(C)c4(CCC(O)=O))C(CCC(O)=O)=C5(C)
- Standard InChI
- null
- Stored Murcko scaffold
- N1=C2C=CC1CC3=NC(C=C3)Cc4ccc([nH]4)CC5N=C(C=C5)C2
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 614.733 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.126
- 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 · HMDB02160