Molecule card · MolClass #25988
49674818
49674818: 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
- 49674818Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25988
- InChIKey
- AAEGPHWSEZKEOF-SQFISAMPSA-N
- Canonical SMILES
- O=Nc1c4ccccc4([nH]c1c3c(O)[nH]c2cc(ccc23)Br)
- Standard InChI
- InChI=1S/C16H8BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7H,(H,19,21)/b15-13-
- Stored Murcko scaffold
- c1ccc2[nH]c(cc2c1)-c3c[nH]c4ccccc43
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.377
- 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 · 49674818