Molecule card · MolClass #15939
3020563
3020563: 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
- 15939
- InChIKey
- XPBVVJQMUUACRY-ONEGZZNKSA-N
- Canonical SMILES
- Cc1c(C)sc(NC(=O)C=CC(=O)O)c1(C#N)
- Standard InChI
- InChI=1S/C11H10N2O3S/c1-6-7(2)17-11(8(6)5-12)13-9(14)3-4-10(15)16/h3-4H,1-2H3,(H,13,14)(H,15,16)/b4-3+
- Stored Murcko scaffold
- s1cccc1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.526
- 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 · 3020563