Molecule card · MolClass #34501
26729829
26729829: 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
- 26729829Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34501
- InChIKey
- CNPOLMKWCIVPJN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC=2c4cccc3CCN(C(=O)C=2(c1ccccc1))c34)c5ccc(F)cc5
- Standard InChI
- InChI=1S/C24H16FNO3/c25-18-11-9-17(10-12-18)24(28)29-22-19-8-4-7-16-13-14-26(21(16)19)23(27)20(22)15-5-2-1-3-6-15/h1-12H,13-14H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)C=2c3cccc4c3N([CH]C2c5ccccc5)CC4
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.
- 26729830#34500
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.077
- 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 · 26729829