Molecule card · MolClass #44379
862062
862062: 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
- 862062Mitochondrial Fusion · compound_name
- MolClass ID
- 44379
- InChIKey
- XSWDIIRCBJZMMT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)c4c(N)n(NC(=O)c2ccco2)c3nc5ccccc5(nc34)
- Standard InChI
- InChI=1S/C22H17N5O4S/c1-13-8-10-14(11-9-13)32(29,30)19-18-21(25-16-6-3-2-5-15(16)24-18)27(20(19)23)26-22(28)17-7-4-12-31-17/h2-12H,23H2,1H3,(H,26,28)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1c(Sc4ccccc4)cn3N[CH]c5occc5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.487
- 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 · 862062