Molecule card · MolClass #23650
ZINC01734792
ZINC01734792: 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
- ZINC01734792Metabolite Likeness · compound_name
- MolClass ID
- 23650
- InChIKey
- SORJRIYVSQTPMJ-XJKSGUPXSA-N
- Canonical SMILES
- CC1C(=O)OCC1C(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C18H18O2/c1-13-16(12-20-18(13)19)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16+/m0/s1
- Stored Murcko scaffold
- O1[CH]CC(C1)C(c2ccccc2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.744
- 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 · ZINC01734792