Molecule card · MolClass #28702
4257745
4257745: 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
- 4257745Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28702
- InChIKey
- KXMXEMVJFVKVOK-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(Cn3nc(C)c(NC(=O)c1cc2NC(CC(C(F)F)n2(n1))C(F)F)c3(C))
- Standard InChI
- InChI=1S/C22H24F4N6O/c1-11-6-4-5-7-14(11)10-31-13(3)19(12(2)29-31)28-22(33)16-9-18-27-15(20(23)24)8-17(21(25)26)32(18)30-16/h4-7,9,15,17,20-21,27H,8,10H2,1-3H3,(H,28,33)
- Stored Murcko scaffold
- n1cc(cn1Cc2ccccc2)N[CH]c3nn4c(c3)NCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.462
- 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 · 4257745