Molecule card · MolClass #41836
16953206
16953206: 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
- 16953206Mitochondrial Fusion · compound_name
- MolClass ID
- 41836
- InChIKey
- MHPXYPRYKBAARD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)C(=O)C(=C(NCc2ccco2)[S-])[n+]3ccccc3
- Standard InChI
- InChI=1S/C23H24N2O2S/c1-23(2,3)18-11-9-17(10-12-18)21(26)20(25-13-5-4-6-14-25)22(28)24-16-19-8-7-15-27-19/h4-15H,16H2,1-3H3,(H-,24,26,28)
- Stored Murcko scaffold
- o1cccc1CNC=C([CH]c2ccccc2)[n+]3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.932
- 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 · 16953206