Molecule card · MolClass #51332
16952616
16952616: 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
- 16952616Mitochondrial Fusion · compound_name
- MolClass ID
- 51332
- InChIKey
- CFFKPBZKIGGHJF-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC(=O)OCC(=O)N3CCc2ccccc23
- Standard InChI
- InChI=1S/C20H21N3O6S/c1-14(24)22-16-6-8-17(9-7-16)30(27,28)21-12-20(26)29-13-19(25)23-11-10-15-4-2-3-5-18(15)23/h2-9,21H,10-13H2,1H3,(H,22,24)
- Stored Murcko scaffold
- O([CH]CNSc1ccccc1)C[CH]N2c3ccccc3CC2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.554
- 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 · 16952616