Molecule card · MolClass #15762
1984193
1984193: 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
- Imported compound names
- 6105-1533Compound aggregation · compound_name
- MolClass ID
- 15762
- InChIKey
- COCQOLUNYJYKRC-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)CC1C(=O)NC(=N)S1
- Standard InChI
- InChI=1S/C6H9N3O2S/c1-8-4(10)2-3-5(11)9-6(7)12-3/h3H,2H2,1H3,(H,8,10)(H2,7,9,11)
- Stored Murcko scaffold
- S1[CH]N[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.101
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1984193
Compound aggregation
Dataset #16 · 6105-1533