Molecule card · MolClass #38427
4251131
4251131: 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
- 4251131Mitochondrial Fusion · compound_name
- MolClass ID
- 38427
- InChIKey
- MUTNNJPNTPQWDD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)c2nnn3c4ccccc4(c(O)nc23)
- Standard InChI
- InChI=1S/C16H12N4O3S/c1-10-6-8-11(9-7-10)24(22,23)16-14-17-15(21)12-4-2-3-5-13(12)20(14)19-18-16/h2-9H,1H3,(H,17,21)
- Stored Murcko scaffold
- n1nn2c(ncc3ccccc32)c1Sc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.362
- 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 · 4251131