Molecule card · MolClass #39658
3716616
3716616: 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
- 3716616Mitochondrial Fusion · compound_name
- MolClass ID
- 39658
- InChIKey
- JSSYJHRYAFLRHW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)NC2CCCN2S(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C15H17ClN4O4S/c1-10-9-13(19-24-10)17-15(21)18-14-3-2-8-20(14)25(22,23)12-6-4-11(16)5-7-12/h4-7,9,14H,2-3,8H2,1H3,(H2,17,18,19,21)
- Stored Murcko scaffold
- n1occc1N[CH]NC2N(Sc3ccccc3)CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.839 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.259
- 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 · 3716616