Molecule card · MolClass #32617
4250814
4250814: 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
- 4250814Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32617
- InChIKey
- ABCRYGIZLVABPS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)NC2(Oc3ccc(cc3(O2))Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C13H9ClF3N3O4/c1-6-4-10(20-24-6)18-11(21)19-13(12(15,16)17)22-8-3-2-7(14)5-9(8)23-13/h2-5H,1H3,(H2,18,19,20,21)
- Stored Murcko scaffold
- n1occc1N[CH]NC2Oc3ccccc3O2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.677 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.715
- 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 · 4250814