Molecule card · MolClass #45374
7969740
7969740: 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
- 7969740Mitochondrial Fusion · compound_name
- MolClass ID
- 45374
- InChIKey
- GFTPUBDHAOERER-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)C2=CC(=O)N(C(=O)N2)c3cccc(c3)Br
- Standard InChI
- InChI=1S/C16H18BrN3O3/c1-10-8-19(9-11(2)23-10)14-7-15(21)20(16(22)18-14)13-5-3-4-12(17)6-13/h3-7,10-11H,8-9H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- O1CCN(C2=C[CH]N([CH]N2)c3ccccc3)CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.972
- 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 · 7969740