Molecule card · MolClass #32894
14730177
14730177: 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
- 14730177Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32894
- InChIKey
- NLEVDYUFEWEWJK-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(OCc1c(cccc1Cl)Cl)C(=O)C=CN2c3ncc(cc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C19H12Cl3F3N2O2/c1-10-17(29-9-12-13(20)3-2-4-14(12)21)16(28)5-6-27(10)18-15(22)7-11(8-26-18)19(23,24)25/h2-8H,9H2,1H3
- Stored Murcko scaffold
- n1ccccc1N2C=C[CH]C(OCc3ccccc3)=C2
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
- 42.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.666 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.756
- 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 · 14730177