Molecule card · MolClass #33568
7965986
7965986: 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
- 7965986Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33568
- InChIKey
- GDFROHHQWZKCGS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(O)n1)c2cc(no2)C(F)(F)F
- Standard InChI
- InChI=1S/C11H9F3N2O2/c1-5-3-6(2)15-10(17)9(5)7-4-8(16-18-7)11(12,13)14/h3-4H,1-2H3,(H,15,17)
- Stored Murcko scaffold
- n1oc(cc1)-c2cnccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.399
- 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 · 7965986