Molecule card · MolClass #35242
14746011
14746011: 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
- 14746011Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35242
- InChIKey
- VXYMRKYTZIUXAG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c2c3ccccc3(cc1ccccc12))Nc4ncc(cc4Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C23H14ClF3N2O3/c24-18-10-15(23(25,26)27)11-28-21(18)29-19(30)12-32-22(31)20-16-7-3-1-5-13(16)9-14-6-2-4-8-17(14)20/h1-11H,12H2,(H,28,29,30)
- Stored Murcko scaffold
- n1ccccc1N[CH]CO[CH]c2c3ccccc3cc4ccccc42
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
- 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
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.251
- 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 · 14746011