Molecule card · MolClass #30534
14731972
14731972: 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
- 14731972Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30534
- InChIKey
- WMMAVQUZAXXMJJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(COC(=N1)c3cccn3(Cc2ccc(F)cc2Cl))
- Standard InChI
- InChI=1S/C16H16ClFN2O/c1-16(2)10-21-15(19-16)14-4-3-7-20(14)9-11-5-6-12(18)8-13(11)17/h3-8H,9-10H2,1-2H3
- Stored Murcko scaffold
- N1=C(OCC1)c2cccn2Cc3ccccc3
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.
- 24814118#49274
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.763 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.199
- 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 · 14731972