Molecule card · MolClass #39033
22404517
22404517: 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
- 22404517Mitochondrial Fusion · compound_name
- MolClass ID
- 39033
- InChIKey
- XXHQQBJZACLQPR-UHFFFAOYSA-N
- Canonical SMILES
- OC(c1ccc(Cl)s1)=C(C(=Nc3cccc2ccccc23)[S-])[n+]4ccccc4
- Standard InChI
- InChI=1S/C22H15ClN2OS2/c23-19-12-11-18(28-19)21(26)20(25-13-4-1-5-14-25)22(27)24-17-10-6-8-15-7-2-3-9-16(15)17/h1-14H,(H-,24,26,27)
- Stored Murcko scaffold
- N(=CC(=Cc1sccc1)[n+]2ccccc2)c3cccc4ccccc34
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.
- 24781188#38376
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.953 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.929
- 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 · 22404517