Molecule card · MolClass #32501
4257179
4257179: 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
- 4257179Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32501
- InChIKey
- LMLLECZVAKTFIB-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOc2c(cc(cc2(C1NC(=O)NC(C)=C1(C(C)=O)))Cl)OC
- Standard InChI
- InChI=1S/C17H19ClN2O4/c1-5-6-24-16-12(7-11(18)8-13(16)23-4)15-14(10(3)21)9(2)19-17(22)20-15/h5,7-8,15H,1,6H2,2-4H3,(H2,19,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CN[CH]N2
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.
- LOPAC 01068#751
- 2962539#10284
- 1920105#13448
- 1938290#18412
- 46500569#28885
- 14728256#41422
- 14746069#48791
- 4263509#52030
- CCCCOC(=O)C1C(NC(=O)NC=1C)c1ccc(OCC)cc1#152331
- CC1NC(=O)NC(c2ccc(Cl)cc2)C=1C(=O)OCC(F)(F)F#152339
- CC(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC(F)(F)F#152385
- CCOC(=O)C1C(NC(=S)NC=1C)c1cccc(Cl)c1#153373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.797 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.548
- 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 · 4257179