Molecule card · MolClass #16404
2066536
2066536: 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
- 16404
- InChIKey
- QMAPSKYKOQAUED-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Sc2nnc(NC(=O)c1ccccc1C(F)(F)F)s2
- Standard InChI
- InChI=1S/C13H12F3N3OS2/c1-7(2)21-12-19-18-11(22-12)17-10(20)8-5-3-4-6-9(8)13(14,15)16/h3-7H,1-2H3,(H,17,18,20)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]c2ccccc2
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.
- 8007-6715#24947
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.988
- 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 · 2066536