Molecule card · MolClass #24075
HMDB00324
HMDB00324: 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
- HMDB00324Metabolite Likeness · compound_name
- MolClass ID
- 24075
- InChIKey
- CUPQSMZELNNSIR-LZRZFMTJSA-N
- Canonical SMILES
- CC34(CCC2C(CCC1CC(O)=CC(=O)C12(C))C4(CC(O)C3))
- Standard InChI
- InChI=1S/C19H28O3/c1-18-6-5-15-14(16(18)8-13(21)10-18)4-3-11-7-12(20)9-17(22)19(11,15)2/h9,11,13-16,20-21H,3-8,10H2,1-2H3/t11?,13-,14-,15+,16+,18-,19+/m1/s1
- Stored Murcko scaffold
- C1=CCC2CCC3C4CCCC4CCC3C2[CH]1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.561
- 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 · HMDB00324