Molecule card · MolClass #50971
17411287
17411287: 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
- 17411287Mitochondrial Fusion · compound_name
- MolClass ID
- 50971
- InChIKey
- XITWLUWLYLPZIK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N2c3cc(C)ccc3(OCC2C(C)(C)C)
- Standard InChI
- InChI=1S/C20H25NO3S/c1-14-6-9-16(10-7-14)25(22,23)21-17-12-15(2)8-11-18(17)24-13-19(21)20(3,4)5/h6-12,19H,13H2,1-5H3
- Stored Murcko scaffold
- O1c2ccccc2N(Sc3ccccc3)CC1
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.
- 24820182#49170
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.487
- 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 · 17411287