Molecule card · MolClass #47596
22400760
22400760: 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
- 22400760Mitochondrial Fusion · compound_name
- MolClass ID
- 47596
- InChIKey
- MNTUYXXJPMNDHJ-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)c5ccc(CCNc2nc3c(nnn3(c1ccccc12))c4cccc(F)c4)cc5
- Standard InChI
- InChI=1S/C23H19FN6O2S/c24-17-5-3-4-16(14-17)21-23-27-22(19-6-1-2-7-20(19)30(23)29-28-21)26-13-12-15-8-10-18(11-9-15)33(25,31)32/h1-11,14H,12-13H2,(H,26,27)(H2,25,31,32)
- Stored Murcko scaffold
- n1nn2c(nc(NCCc3ccccc3)c4ccccc42)c1-c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.431
- 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 · 22400760