Molecule card · MolClass #44773
24826922
24826922: 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
- 24826922Mitochondrial Fusion · compound_name
- MolClass ID
- 44773
- InChIKey
- ASXARZFUMXXNRE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(CCC#N)c(NC(=O)c1ccccc1)c2P(=O)(Nc3ccc(cc3)Br)N4CCOCC4
- Standard InChI
- InChI=1S/C24H26BrN6O3P/c1-18-22(23(31(28-18)13-5-12-26)27-24(32)19-6-3-2-4-7-19)35(33,30-14-16-34-17-15-30)29-21-10-8-20(25)9-11-21/h2-4,6-11H,5,13-17H2,1H3,(H,27,32)(H,29,33)
- Stored Murcko scaffold
- n1cc(c([nH]1)N[CH]c2ccccc2)P(Nc3ccccc3)N4CCOCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 557.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.582
- 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 · 24826922