Molecule card · MolClass #17941
1917934
1917934: 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
- 17941
- InChIKey
- UXJQXTPCWCEPDK-YJVBIXHLSA-N
- Canonical SMILES
- CC(N=Nc1ccccc1)=NNc3nc2ccccc2s3
- Standard InChI
- InChI=1S/C15H13N5S/c1-11(17-19-12-7-3-2-4-8-12)18-20-15-16-13-9-5-6-10-14(13)21-15/h2-10H,1H3,(H,16,20)/b18-11-,19-17?
- Stored Murcko scaffold
- N(=Nc1ccccc1)C=NNc2nc3ccccc3s2
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.
- 1923067#13702
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.969
- 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 · 1917934