Molecule card · MolClass #23786
ZINC32009904
ZINC32009904: 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
- ZINC32009904Metabolite Likeness · compound_name
- MolClass ID
- 23786
- InChIKey
- UTOJFHIVLKMCGC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)C=2CCC(=O)C=2
- Standard InChI
- InChI=1S/C14H16O/c1-10(2)11-3-5-12(6-4-11)13-7-8-14(15)9-13/h3-6,9-10H,7-8H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=C[CH]CC2
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.
- 17507028#42044
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.207
- 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 · ZINC32009904