Molecule card · MolClass #34293
49723912
49723912: 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
- 49723912Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34293
- InChIKey
- CIWBRSSPXDUELH-YDZHTSKRSA-N
- Canonical SMILES
- O=C(NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)Br)c3ccccn3
- Standard InChI
- InChI=1S/C20H14BrN3O3/c21-16-8-6-15(7-9-16)20(26)27-17-10-4-14(5-11-17)13-23-24-19(25)18-3-1-2-12-22-18/h1-13H,(H,24,25)/b23-13+
- Stored Murcko scaffold
- N(=Cc1ccc(O[CH]c2ccccc2)cc1)N[CH]c3ncccc3
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
- 5
- 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
- 80.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.131
- 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 · 49723912