Molecule card · MolClass #37906
24839329
24839329: 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
- 24839329Mitochondrial Fusion · compound_name
- MolClass ID
- 37906
- InChIKey
- TXLYUQNYLIHGJH-UHFFFAOYSA-O
- Canonical SMILES
- OCC[N+]1CCN(CC1)S(=O)(=O)c2ccc(cc2Cl)Br
- Standard InChI
- InChI=1S/C12H16BrClN2O3S/c13-10-1-2-12(11(14)9-10)20(18,19)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8H2/p+1
- Stored Murcko scaffold
- S(c1ccccc1)N2CC[NH2+]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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.698 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.305
- 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 · 24839329