Molecule card · MolClass #52274
3712373
3712373: 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
- 3712373Mitochondrial Fusion · compound_name
- MolClass ID
- 52274
- InChIKey
- PCHWQEUBCTXSCT-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3(C2(=O))
- Standard InChI
- InChI=1S/C21H21N3O7S/c1-14(25)23-15-6-8-16(9-7-15)32(29,30)22-11-10-19(26)31-13-12-24-20(27)17-4-2-3-5-18(17)21(24)28/h2-9,22H,10-13H2,1H3,(H,23,25)
- Stored Murcko scaffold
- O([CH]CCNSc1ccccc1)CCn2cc3ccccc3c2
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.91
- 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 · 3712373