Molecule card · MolClass #34922
22403399
22403399: 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
- 22403399Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34922
- InChIKey
- YEYZJMMDJYUHOU-XMHGGMMESA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)C(C#N)=Cc2ccc(cc2)OCc3ccccc3(F)
- Standard InChI
- InChI=1S/C24H19FN2O3/c1-29-21-12-8-20(9-13-21)27-24(28)19(15-26)14-17-6-10-22(11-7-17)30-16-18-4-2-3-5-23(18)25/h2-14H,16H2,1H3,(H,27,28)/b19-14+
- Stored Murcko scaffold
- O(c1ccc(C=C[CH]Nc2ccccc2)cc1)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.607
- 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 · 22403399