Molecule card · MolClass #41758
24830287
24830287: 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
- 24830287Mitochondrial Fusion · compound_name
- MolClass ID
- 41758
- InChIKey
- WNKPSDDVXFLCKC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]3cc(c1ccc(cc1)Br)n2CCCCCc23)c4ccccc4
- Standard InChI
- InChI=1S/C22H22BrN2O/c23-19-12-10-17(11-13-19)20-15-24(22-9-5-2-6-14-25(20)22)16-21(26)18-7-3-1-4-8-18/h1,3-4,7-8,10-13,15H,2,5-6,9,14,16H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[n+]2cc(-c3ccccc3)n4c2CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.696
- 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 · 24830287