Molecule card · MolClass #50201
22402334
22402334: 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
- 22402334Mitochondrial Fusion · compound_name
- MolClass ID
- 50201
- InChIKey
- BRKQRBLCDHWCTI-UHFFFAOYSA-N
- Canonical SMILES
- Cc5cccc4c5(nc(NNC(=O)c2cc(nc1ccccc12)c3cccs3)s4)
- Standard InChI
- InChI=1S/C22H16N4OS2/c1-13-6-4-9-19-20(13)24-22(29-19)26-25-21(27)15-12-17(18-10-5-11-28-18)23-16-8-3-2-7-14(15)16/h2-12H,1H3,(H,24,26)(H,25,27)
- Stored Murcko scaffold
- n1c(sc2ccccc12)NN[CH]c3cc(nc4ccccc43)-c5sccc5
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.
- 22402422#50200
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.698
- 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 · 22402334