Molecule card · MolClass #2967
NOCAS_M191
NOCAS_M191: 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
- 2967
- InChIKey
- XGQOGVGIYGXEDR-UHFFFAOYSA-N
- Canonical SMILES
- C(CC1CO1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C10H11ClO/c11-9-4-1-8(2-5-9)3-6-10-7-12-10/h1-2,4-5,10H,3,6-7H2
- Stored Murcko scaffold
- O1CC1CCc2ccccc2
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.
- 56438-59-6#4154
- NOCAS_M266#5403
- 1126-76-7#5995
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
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 182.647 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.695
- 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_M191
Ames Categorization
Dataset #6 · 59363-17-6