Molecule card · MolClass #31730
22413218
22413218: 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
- 22413218Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31730
- InChIKey
- CHWPJTMCMGLFAG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2ccc(COc1ccccc1Cl)o2)N3N=C(CC3(O)(C(F)F))C(F)F
- Standard InChI
- InChI=1S/C17H13ClF4N2O4/c18-10-3-1-2-4-12(10)27-8-9-5-6-13(28-9)15(25)24-17(26,16(21)22)7-11(23-24)14(19)20/h1-6,14,16,26H,7-8H2
- Stored Murcko scaffold
- N1=CCCN1[CH]c2oc(cc2)COc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.743 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.106
- 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 · 22413218