Molecule card · MolClass #34920
22402379
22402379: 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
- 22402379Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34920
- InChIKey
- CYGYFRGDAFDKQF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C(=O)COc2cccc3C(=O)N(CCc23)Cc4ccccc4(F)
- Standard InChI
- InChI=1S/C25H28FN3O5/c1-2-33-25(32)28-14-12-27(13-15-28)23(30)17-34-22-9-5-7-20-19(22)10-11-29(24(20)31)16-18-6-3-4-8-21(18)26/h3-9H,2,10-17H2,1H3
- Stored Murcko scaffold
- [N]1CCN([CH]COc2cccc3[CH]N(Cc4ccccc4)CCc23)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.541
- 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 · 22402379