Molecule card · MolClass #52230
3717094
3717094: 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
- 3717094Mitochondrial Fusion · compound_name
- MolClass ID
- 52230
- InChIKey
- PJBUNGKYGVSJMP-UHFFFAOYSA-N
- Canonical SMILES
- Oc4cccnc4(NC(=O)c1cccc(c1)S(=O)(=O)N3CCc2ccccc23)
- Standard InChI
- InChI=1S/C20H17N3O4S/c24-18-9-4-11-21-19(18)22-20(25)15-6-3-7-16(13-15)28(26,27)23-12-10-14-5-1-2-8-17(14)23/h1-9,11,13,24H,10,12H2,(H,21,22,25)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2cccc(SN3c4ccccc4CC3)c2
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
- 107.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.714
- 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 · 3717094