Molecule card · MolClass #52260
3715250
3715250: 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
- 3715250Mitochondrial Fusion · compound_name
- MolClass ID
- 52260
- InChIKey
- AONIHJLTBUXIQP-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c(C)c3(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCCC2))c4ccccc4
- Standard InChI
- InChI=1S/C22H24N4O3S/c1-16-21(17(2)26(24-16)19-8-4-3-5-9-19)23-22(27)18-10-12-20(13-11-18)30(28,29)25-14-6-7-15-25/h3-5,8-13H,6-7,14-15H2,1-2H3,(H,23,27)
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)N[CH]c3ccc(SN4CCCC4)cc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.47
- 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 · 3715250