Molecule card · MolClass #50398
17513936
17513936: 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
- 17513936Mitochondrial Fusion · compound_name
- MolClass ID
- 50398
- InChIKey
- DKZNRJCNDPVCHF-XBXARRHUSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(cc1Cl)Cl)N(Cc2ccc(cc2)Cl)C3CCS(=O)(=O)C3
- Standard InChI
- InChI=1S/C20H18Cl3NO3S/c21-16-5-1-14(2-6-16)12-24(18-9-10-28(26,27)13-18)20(25)8-4-15-3-7-17(22)11-19(15)23/h1-8,11,18H,9-10,12-13H2/b8-4+
- Stored Murcko scaffold
- S1CCC(N([CH]C=Cc2ccccc2)Cc3ccccc3)C1
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
- 62.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.352
- 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 · 17513936