Molecule card · MolClass #45550
4242753
4242753: 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
- 4242753Mitochondrial Fusion · compound_name
- MolClass ID
- 45550
- InChIKey
- BWJGKXSXCKFCJH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)N(C2C=CS(=O)(=O)C2)C(=O)C3CCCO3
- Standard InChI
- InChI=1S/C16H18ClNO4S/c1-11-4-5-12(9-14(11)17)18(13-6-8-23(20,21)10-13)16(19)15-3-2-7-22-15/h4-6,8-9,13,15H,2-3,7,10H2,1H3
- Stored Murcko scaffold
- O1CCCC1[CH]N(c2ccccc2)C3C=CSC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.838 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.408
- 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 · 4242753