Molecule card · MolClass #31902
24781803
24781803: 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
- 24781803Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31902
- InChIKey
- ZVESGXNHOMLVDS-UHFFFAOYSA-N
- Canonical SMILES
- CCCC=1CC(O)(N(N=1)C(=O)C(=O)Nc2ccc(cc2)Br)C(F)(F)F
- Standard InChI
- InChI=1S/C15H15BrF3N3O3/c1-2-3-11-8-14(25,15(17,18)19)22(21-11)13(24)12(23)20-10-6-4-9(16)5-7-10/h4-7,25H,2-3,8H2,1H3,(H,20,23)
- Stored Murcko scaffold
- N1=CCCN1[CH][CH]Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.939
- 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 · 24781803