Molecule card · MolClass #43215
22402390
22402390: 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
- 22402390Mitochondrial Fusion · compound_name
- MolClass ID
- 43215
- InChIKey
- WDGBJPKNNCSOHX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)cc(c1)Nc2nc4c(nnn4(c3ccccc23))S(=O)(=O)c5ccccc5
- Standard InChI
- InChI=1S/C23H19N5O2S/c1-15-12-16(2)14-17(13-15)24-21-19-10-6-7-11-20(19)28-22(25-21)23(26-27-28)31(29,30)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,24,25)
- Stored Murcko scaffold
- n1nn2c(nc(Nc3ccccc3)c4ccccc42)c1Sc5ccccc5
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
- 6
- 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
- 97.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.417
- 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 · 22402390