Molecule card · MolClass #33650
24821399
24821399: 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
- 24821399Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33650
- InChIKey
- FIHDHYCDPQIHTA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(n(n1)c2nc(cs2)C(=O)O)C(F)(F)F
- Standard InChI
- InChI=1S/C9H6F3N3O2S/c1-4-2-6(9(10,11)12)15(14-4)8-13-5(3-18-8)7(16)17/h2-3H,1H3,(H,16,17)
- Stored Murcko scaffold
- n1ccsc1-n2nccc2
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.79
- 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 · 24821399