Molecule card · MolClass #23569
ZINC00367639
ZINC00367639: 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
- ZINC00367639Metabolite Likeness · compound_name
- MolClass ID
- 23569
- InChIKey
- ZHJATQRAAIHJIH-UHFFFAOYSA-M
- Canonical SMILES
- O=C([O-])C2=CCCCc1ccccc12
- Standard InChI
- InChI=1S/C12H12O2/c13-12(14)11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7-8H,2,4,6H2,(H,13,14)/p-1
- Stored Murcko scaffold
- c1ccc2c(c1)C=CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.569
- 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 · ZINC00367639