Molecule card · MolClass #5393
82017-48-9
82017-48-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5393
- InChIKey
- AXMCBAWKHOPUEZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(C(=O)NC(CSS1)C(=O)O)
- Standard InChI
- InChI=1S/C7H11NO3S2/c1-7(2)6(11)8-4(5(9)10)3-12-13-7/h4H,3H2,1-2H3,(H,8,11)(H,9,10)
- Stored Murcko scaffold
- S1SCCN[CH]C1
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.
- 82017-48-9#7832
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.177
- 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 · 82017-48-9