Molecule card · MolClass #16973
1909017
1909017: 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
- 16973
- InChIKey
- BXYYLVXQABEBQQ-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c1cnn(c1C(F)(F)F)c2nc(cs2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C15H10ClF3N4OS/c1-20-13(24)10-6-21-23(12(10)15(17,18)19)14-22-11(7-25-14)8-2-4-9(16)5-3-8/h2-7H,1H3,(H,20,24)
- Stored Murcko scaffold
- n1cccn1-c2nc(cs2)-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.293
- 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 · 1909017