Molecule card · MolClass #8733
70897-83-5
70897-83-5: 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
- MolClass ID
- 8733
- InChIKey
- HVJIPPWJTCWEJS-UHFFFAOYSA-N
- Canonical SMILES
- OC1CC23(C=CC=CC3(C1)(O2))
- Standard InChI
- InChI=1S/C9H10O2/c10-7-5-8-3-1-2-4-9(8,6-7)11-8/h1-4,7,10H,5-6H2
- Stored Murcko scaffold
- O1C23C=CC=CC13CCC2
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.
- 1488-21-7#3190
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 150.175 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.114
- 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.
Ames Categorization
Dataset #6 · 70897-83-5