Molecule card · MolClass #14918
3024372
3024372: 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
- 14918
- InChIKey
- CARHDQKBLXPAHZ-KPKJPENVSA-N
- Canonical SMILES
- CCOC(=O)Cc1csc(n1)C(=NO)C(N)=O
- Standard InChI
- InChI=1S/C9H11N3O4S/c1-2-16-6(13)3-5-4-17-9(11-5)7(12-15)8(10)14/h4,15H,2-3H2,1H3,(H2,10,14)/b12-7+
- Stored Murcko scaffold
- n1cscc1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.481
- 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 · 3024372