Molecule card · MolClass #34658
24808271
24808271: 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
- 24808271Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34658
- InChIKey
- XAOUJCYDVYNFPA-UHFFFAOYSA-N
- Canonical SMILES
- CC3Oc1ccccc1N(CC(=O)c2ccc(F)cc2)C3(=O)
- Standard InChI
- InChI=1S/C17H14FNO3/c1-11-17(21)19(14-4-2-3-5-16(14)22-11)10-15(20)12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3
- Stored Murcko scaffold
- O1c2ccccc2N([CH]C1)C[CH]c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.843
- 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 · 24808271