Molecule card · MolClass #4095
62826-28-2
62826-28-2: 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
- 4095
- InChIKey
- CRKVUIYMLNDVPO-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(CC1CO1)
- Standard InChI
- InChI=1S/C10H12O2/c1-11-10-5-3-2-4-8(10)6-9-7-12-9/h2-5,9H,6-7H2,1H3
- Stored Murcko scaffold
- O1CC1Cc2ccccc2
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.
- 53940-49-1#2611
- 27602-80-8#2765
- 36519-91-2#6108
- 18458-01-0#6324
- 4436-24-2#6895
- 51410-45-8#7036
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 164.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.63
- 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 · 62826-28-2
Ames Categorization
Dataset #6 · 62826-28-2