Molecule card · MolClass #5595
105427-02-9
105427-02-9: 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
- 5595
- InChIKey
- SOMAUGRUJSNICJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccc1)C2CO2
- Standard InChI
- InChI=1S/C10H11NO2/c12-10(9-7-13-9)11-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
- Stored Murcko scaffold
- O1CC1[CH]NCc2ccccc2
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.
- 105427-00-7#6152
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
- 4
- 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
- 0.795
- 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 · 105427-02-9
Ames Categorization
Dataset #6 · 105427-02-9