Molecule card · MolClass #27767
47194774
47194774: 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
- 47194774Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27767
- InChIKey
- MJNVMZYIMROJAC-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C(F)=CN(COCCBr)C(=O)N1C(=O)c2ccccc2
- Standard InChI
- InChI=1S/C14H12BrFN2O4/c15-6-7-22-9-17-8-11(16)13(20)18(14(17)21)12(19)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
- Stored Murcko scaffold
- [N]1C=C[CH]N([CH]1)[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.162
- 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 · 47194774