Molecule card · MolClass #5793
57491-68-6
57491-68-6: 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
- 5793
- InChIKey
- NBZBEJOKMAJWOQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccccc1SCSc2ccccc2(N)
- Standard InChI
- InChI=1S/C13H14N2S2/c14-10-5-1-3-7-12(10)16-9-17-13-8-4-2-6-11(13)15/h1-8H,9,14-15H2
- Stored Murcko scaffold
- S(c1ccccc1)CSc2ccccc2
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.
- Probucol#1498
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.196
- 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 · 57491-68-6
Ames Categorization
Dataset #6 · 57491-68-6