Molecule card · MolClass #2947
105427-01-8
105427-01-8: 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
- 2947
- InChIKey
- RKQCFAJJJFAHAZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CO1)C(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C10H11NO2/c1-10(7-13-10)9(12)11-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
- Stored Murcko scaffold
- O1CC1[CH]Nc2ccccc2
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.
- 105427-03-0#4317
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 177.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.761
- 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 · 105427-01-8
Ames Categorization
Dataset #6 · 105427-01-8