Molecule card · MolClass #51331
16953801
16953801: 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
- 16953801Mitochondrial Fusion · compound_name
- MolClass ID
- 51331
- InChIKey
- BZAXRXGZDUKFCA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCN(CC1)S(=O)(=O)c2ccc(Cl)s2)NCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H19Cl2N3O3S2/c18-14-3-1-13(2-4-14)11-20-16(23)12-21-7-9-22(10-8-21)27(24,25)17-6-5-15(19)26-17/h1-6H,7-12H2,(H,20,23)
- Stored Murcko scaffold
- s1cccc1SN2CCN(C[CH]NCc3ccccc3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.566
- 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 · 16953801