Molecule card · MolClass #4355
NOCAS_M95
NOCAS_M95: 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
- 4355
- InChIKey
- JHDDLRQGAQCYKB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cc2ccc(cc2)CC3CO3
- Standard InChI
- InChI=1S/C16H16O/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)11-16-12-17-16/h1-9,16H,10-12H2
- Stored Murcko scaffold
- O1CC1Cc2ccc(cc2)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.681
- 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 · NOCAS_M95
Ames Categorization
Dataset #6 · 120065-51-2