Molecule card · MolClass #44065
24815923
24815923: 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
- 24815923Mitochondrial Fusion · compound_name
- MolClass ID
- 44065
- InChIKey
- KMXUAIKHRKKALI-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cccc(c1)c2ccc3nnc(n3(n2))SCc4ccccn4
- Standard InChI
- InChI=1S/C17H12N6O2S/c24-23(25)14-6-3-4-12(10-14)15-7-8-16-19-20-17(22(16)21-15)26-11-13-5-1-2-9-18-13/h1-10H,11H2
- Stored Murcko scaffold
- n1nc2ccc(nn2c1SCc3ncccc3)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.9
- 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 · 24815923