Molecule card · MolClass #32068
26729969
26729969: 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
- 26729969Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32068
- InChIKey
- IKPHJIMTRJYQSP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cn2nc(ccc2(n1))Oc3cccc(F)c3
- Standard InChI
- InChI=1S/C15H12FN3O3/c1-2-21-15(20)12-9-19-13(17-12)6-7-14(18-19)22-11-5-3-4-10(16)8-11/h3-9H,2H2,1H3
- Stored Murcko scaffold
- n1ccn2nc(Oc3ccccc3)ccc12
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.296
- 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 · 26729969