Molecule card · MolClass #17259
1273015
1273015: 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
- 17259
- InChIKey
- BYDMLKKSJVJHPA-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc2nc(c1cccs1)c(CC(O)=O)s2
- Standard InChI
- InChI=1S/C12H12N2O2S2/c1-2-5-13-12-14-11(8-4-3-6-17-8)9(18-12)7-10(15)16/h2-4,6H,1,5,7H2,(H,13,14)(H,15,16)
- Stored Murcko scaffold
- n1cscc1-c2sccc2
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
- 3
- 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
- 118.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.769
- 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 · 1273015