Molecule card · MolClass #45639
24809311
24809311: 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
- 24809311Mitochondrial Fusion · compound_name
- MolClass ID
- 45639
- InChIKey
- GQEXNXBLUGZYMF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C13H14BrCl3N2O2/c14-10-3-1-9(2-4-10)11(20)18-12(13(15,16)17)19-5-7-21-8-6-19/h1-4,12H,5-8H2,(H,18,20)
- Stored Murcko scaffold
- O1CCN(CN[CH]c2ccccc2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.688
- 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 · 24809311