Molecule card · MolClass #33947
22404551
22404551: 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
- 22404551Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33947
- InChIKey
- BQJGUMSCBNLARF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C(C)=Nc3ccccc3(NC=2(NC(=O)Cc1ccc(cc1)Br))
- Standard InChI
- InChI=1S/C21H20BrN3O3/c1-3-28-21(27)19-13(2)23-16-6-4-5-7-17(16)24-20(19)25-18(26)12-14-8-10-15(22)11-9-14/h4-11,24H,3,12H2,1-2H3,(H,25,26)
- Stored Murcko scaffold
- N1=CC=C(N[CH]Cc2ccccc2)Nc3ccccc13
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
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.407
- 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 · 22404551