Molecule card · MolClass #34473
47202688
47202688: 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
- 47202688Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34473
- InChIKey
- FYFHMMUVFIYJRC-MXAYSNPKSA-N
- Canonical SMILES
- O=C(NCc2ccc(C=NNC(=O)C(=O)Nc1ccccc1Br)o2)C(=O)Nc3ccccc3
- Standard InChI
- InChI=1S/C22H18BrN5O5/c23-17-8-4-5-9-18(17)27-21(31)22(32)28-25-13-16-11-10-15(33-16)12-24-19(29)20(30)26-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,24,29)(H,26,30)(H,27,31)(H,28,32)/b25-13-
- Stored Murcko scaffold
- N(=Cc1oc(cc1)CN[CH][CH]Nc2ccccc2)N[CH][CH]Nc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 512.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.679
- 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 · 47202688