Molecule card · MolClass #33163
24821495
24821495: 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
- 24821495Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33163
- InChIKey
- LFUGNQHQJIEMBR-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ncc(cc1Cl)C(F)(F)F)c2nnc(n2(C))SC
- Standard InChI
- InChI=1S/C12H12ClF3N4S/c1-6(10-18-19-11(21-3)20(10)2)9-8(13)4-7(5-17-9)12(14,15)16/h4-6H,1-3H3
- Stored Murcko scaffold
- n1nc([nH]c1)Cc2ncccc2
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
- 3
- 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
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.468
- 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 · 24821495