Molecule card · MolClass #34332
49680550
49680550: 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
- 49680550Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34332
- InChIKey
- FRBFHLSIUUMUJW-REZTVBANSA-N
- Canonical SMILES
- CC2=C(C=NNC(=O)c1cc(ccc1(O))Br)C(=O)N(C)C(=O)N2(C)
- Standard InChI
- InChI=1S/C15H15BrN4O4/c1-8-11(14(23)20(3)15(24)19(8)2)7-17-18-13(22)10-6-9(16)4-5-12(10)21/h4-7,21H,1-3H3,(H,18,22)/b17-7+
- Stored Murcko scaffold
- n1cncc(c1)C=NN[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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.785
- 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 · 49680550