Molecule card · MolClass #15380
1947817
1947817: 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
- 15380
- InChIKey
- JPUXHUSGRUFYGE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(N)c1c(NC)c(cnc1s2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H12N4O4S/c1-3-19-11(16)9-7(12)6-8(13-2)5(15(17)18)4-14-10(6)20-9/h4H,3,12H2,1-2H3,(H,13,14)
- Stored Murcko scaffold
- n1cccc2ccsc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.814
- 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 · 1947817