Molecule card · MolClass #7446
131431-60-2
131431-60-2: 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
- 7446
- InChIKey
- GSONOLXPYMMXME-UHFFFAOYSA-N
- Canonical SMILES
- CN1C=CN(CCS(C)(=O)=O)C1(C=NO)
- Standard InChI
- InChI=1S/C8H15N3O3S/c1-10-3-4-11(8(10)7-9-12)5-6-15(2,13)14/h3-4,7-8,12H,5-6H2,1-2H3
- Stored Murcko scaffold
- C1=CNCN1
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.
- 131206-89-8#2663
- 128669-18-1#2999
- 68279-00-5#4582
- 128879-32-3#6001
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.52
- 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 · 131431-60-2