Molecule card · MolClass #46157
22409465
22409465: 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
- 22409465Mitochondrial Fusion · compound_name
- MolClass ID
- 46157
- InChIKey
- BGEITUDXWLKHIX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c4c2CCN(Cc1ccccc1)Cc2sc4(NC(=O)C(C)Sc3cccc[n+]3([O-]))
- Standard InChI
- InChI=1S/C25H27N3O4S2/c1-3-32-25(30)22-19-12-14-27(15-18-9-5-4-6-10-18)16-20(19)34-24(22)26-23(29)17(2)33-21-11-7-8-13-28(21)31/h4-11,13,17H,3,12,14-16H2,1-2H3,(H,26,29)
- Stored Murcko scaffold
- s1c(cc2c1CN(Cc3ccccc3)CC2)N[CH]CSc4cccc[nH+]4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 497.633 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.15
- 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 · 22409465