Molecule card · MolClass #6835
68884-32-2
68884-32-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 6835
- InChIKey
- SLWOPZBLNKPZCQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)cccc3(CC2CO2)
- Standard InChI
- InChI=1S/C13H12O/c1-2-7-13-10(4-1)5-3-6-11(13)8-12-9-14-12/h1-7,12H,8-9H2
- Stored Murcko scaffold
- O1CC1Cc2cccc3ccccc32
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
- 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
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.981
- 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.
Toxicity Benchmark
Dataset #5 · 68884-32-2
Ames Categorization
Dataset #6 · 68884-32-2