Molecule card · MolClass #47431
849555
849555: 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
- 849555Mitochondrial Fusion · compound_name
- MolClass ID
- 47431
- InChIKey
- PQUPNCWNSVVOQA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3c1ccccc1N2CCCN=C23)c4ccc(Br)s4
- Standard InChI
- InChI=1S/C16H14BrN3OS/c17-15-7-6-14(22-15)13(21)10-20-12-5-2-1-4-11(12)19-9-3-8-18-16(19)20/h1-2,4-7H,3,8-10H2
- Stored Murcko scaffold
- N1=C2N(c3ccccc3N2CCC1)C[CH]c4sccc4
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.
- 7973617#45763
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.552
- 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.
Mitochondrial Fusion
Dataset #19 · 849555