Molecule card · MolClass #34814
22415415
22415415: 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
- 22415415Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34814
- InChIKey
- OZEFZSGYWUYGDW-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)C(=O)OCC(=O)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C17H14FNO4/c1-11(20)19-15-8-4-13(5-9-15)17(22)23-10-16(21)12-2-6-14(18)7-3-12/h2-9H,10H2,1H3,(H,19,20)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.734
- 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 · 22415415