Molecule card · MolClass #32201
24833294
24833294: 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
- 24833294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32201
- InChIKey
- ZZKLUQPKTQBWJY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1nn(cc1(O))c2ccccc2C(F)(F)F
- Standard InChI
- InChI=1S/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-7(6)16-5-8(17)9(15-16)10(18)19/h1-5,17H,(H,18,19)
- Stored Murcko scaffold
- n1cccn1-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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.969
- 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 · 24833294