Molecule card · MolClass #24013
HMDB01529
HMDB01529: 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
- HMDB01529Metabolite Likeness · compound_name
- MolClass ID
- 24013
- InChIKey
- RYAUSSKQMZRMAI-YESZJQIVSA-N
- Canonical SMILES
- CC(Cc1ccc(cc1)C(C)(C)C)CN2CC(C)OC(C)C2
- Standard InChI
- InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1
- Stored Murcko scaffold
- O1CCN(CC1)CCCc2ccccc2
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.
- LOPAC 01153#953
- 11957677#9433
- ZINC20274017#23489
- Cl.CCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1#154042
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.923
- 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 · HMDB01529