Molecule card · MolClass #26454
24794347
24794347: 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
- 24794347Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26454
- InChIKey
- KDJHPFVIODTZQU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2C(=O)C=C(Oc2(n1))C(F)(F)F
- Standard InChI
- InChI=1S/C11H8F3NO2/c1-5-3-6(2)15-10-9(5)7(16)4-8(17-10)11(12,13)14/h3-4H,1-2H3
- Stored Murcko scaffold
- n1cccc2[CH]C=COc12
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.842
- 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 · 24794347