Molecule card · MolClass #4043
NOCAS_M43
NOCAS_M43: 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
- 4043
- InChIKey
- OXMMDHQCPXZPLN-UHFFFAOYSA-N
- Canonical SMILES
- c2cc1c(cns1)cc2OCC3CO3
- Standard InChI
- InChI=1S/C10H9NO2S/c1-2-10-7(4-11-14-10)3-8(1)12-5-9-6-13-9/h1-4,9H,5-6H2
- Stored Murcko scaffold
- n1sc2ccc(OCC3OC3)cc2c1
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.
- 148193-34-4#5789
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 62.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.89
- 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_M43
Ames Categorization
Dataset #6 · 76919-33-0