Molecule card · MolClass #41588
848079
848079: 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
- 848079Mitochondrial Fusion · compound_name
- MolClass ID
- 41588
- InChIKey
- HJFGPIPJKBQTIS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)Nn3c(C)nnc3(n2nc(C)cc2(C))
- Standard InChI
- InChI=1S/C15H18N6O2S/c1-10-5-7-14(8-6-10)24(22,23)19-21-13(4)16-17-15(21)20-12(3)9-11(2)18-20/h5-9,19H,1-4H3
- Stored Murcko scaffold
- n1nc(-n2nccc2)n(c1)NSc3ccccc3
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
- 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
- 103.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.556
- 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 · 848079