Molecule card · MolClass #4317
105427-03-0
105427-03-0: 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
- 4317
- InChIKey
- SVTVTMBNDSAORT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)C2CO2
- Standard InChI
- InChI=1S/C9H9NO2/c11-9(8-6-12-8)10-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)
- 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.
- 105427-01-8#2947
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
- 163.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.651
- 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 · 105427-03-0
Ames Categorization
Dataset #6 · 105427-03-0