Molecule card · MolClass #52217
4240997
4240997: 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
- 4240997Mitochondrial Fusion · compound_name
- MolClass ID
- 52217
- InChIKey
- WVXGWMKPDDWOAF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)c3c(C)nn(c3(OC(=O)C2CCCC2))C(C)(C)C
- Standard InChI
- InChI=1S/C21H28N2O4S/c1-14-10-12-17(13-11-14)28(25,26)18-15(2)22-23(21(3,4)5)19(18)27-20(24)16-8-6-7-9-16/h10-13,16H,6-9H2,1-5H3
- Stored Murcko scaffold
- n1cc(Sc2ccccc2)c(O[CH]C3CCCC3)[nH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.065
- 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 · 4240997