Molecule card · MolClass #32684
7974804
7974804: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7974804Antifungal Pump Inhibitors · compound_name7974804Mitochondrial Fusion · compound_name
- MolClass ID
- 32684
- InChIKey
- UQUMUDNLBDKRLT-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cc(c(c1Br)N2CCCC2(=O))Br)Br
- Standard InChI
- InChI=1S/C10H9Br3N2O/c11-5-4-6(12)10(8(13)9(5)14)15-3-1-2-7(15)16/h4H,1-3,14H2
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.902 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.973
- 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 · 7974804
Mitochondrial Fusion
Dataset #19 · 7974804