Molecule card · MolClass #31489
24817600
24817600: 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
- Imported compound names
- 24817600Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31489
- InChIKey
- IOMUBQJWASCSJS-YIXHJXPBSA-N
- Canonical SMILES
- Cc1nc(c(C(=O)N=CN(C)C)s1)C(F)(F)F
- Standard InChI
- InChI=1S/C9H10F3N3OS/c1-5-14-7(9(10,11)12)6(17-5)8(16)13-4-15(2)3/h4H,1-3H3/b13-4+
- Stored Murcko scaffold
- n1cscc1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.636
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24817600