Molecule card · MolClass #30203
22409915
22409915: 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
- 22409915Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30203
- InChIKey
- UYMZHMLAYWPWIC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1ccc3c(c1)nc(c2ccc(F)cc2)c4nccn34
- Standard InChI
- InChI=1S/C19H14FN3O2/c1-2-25-19(24)13-5-8-16-15(11-13)22-17(18-21-9-10-23(16)18)12-3-6-14(20)7-4-12/h3-11H,2H2,1H3
- Stored Murcko scaffold
- n1ccn2c1c(nc3ccccc32)-c4ccccc4
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
- 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
- 56.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.814
- 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 · 22409915