Molecule card · MolClass #6736
148193-29-7
148193-29-7: 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
- 6736
- InChIKey
- NDCDJRXJCLSNLE-UHFFFAOYSA-N
- Canonical SMILES
- c2cc1cnsc1c(c2)OCC3CO3
- Standard InChI
- InChI=1S/C10H9NO2S/c1-2-7-4-11-14-10(7)9(3-1)13-6-8-5-12-8/h1-4,8H,5-6H2
- Stored Murcko scaffold
- n1sc2c(OCC3OC3)cccc2c1
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.
- 148193-36-6#3459
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 · 148193-29-7
Ames Categorization
Dataset #6 · 148193-29-7