Molecule card · MolClass #5776
2349-67-9
2349-67-9: 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
- 5776
- InChIKey
- GDGIVSREGUOIJZ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nnc(S)s1
- Standard InChI
- InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
- Stored Murcko scaffold
- n1ncsc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 133.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.867
- 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 · 2349-67-9
Ames Categorization
Dataset #6 · 2349-67-9