Molecule card · MolClass #32268
4242507
4242507: 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
- 4242507Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32268
- InChIKey
- LQZDITVHPBWIFA-UHFFFAOYSA-N
- Canonical SMILES
- OCc2nnn(c1cccc(c1)C(F)(F)F)c2(CO)
- Standard InChI
- InChI=1S/C11H10F3N3O2/c12-11(13,14)7-2-1-3-8(4-7)17-10(6-19)9(5-18)15-16-17/h1-4,18-19H,5-6H2
- Stored Murcko scaffold
- n1nn(cc1)-c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.852
- 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 · 4242507