Molecule card · MolClass #50376
17514681
17514681: 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
- 17514681Mitochondrial Fusion · compound_name
- MolClass ID
- 50376
- InChIKey
- UMHRLZCGIIVEPG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N(CC(O)COc2c(C)cc(C)cc2(C))S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C25H29NO5S/c1-18-14-19(2)25(20(3)15-18)31-17-21(27)16-26(23-12-8-9-13-24(23)30-4)32(28,29)22-10-6-5-7-11-22/h5-15,21,27H,16-17H2,1-4H3
- Stored Murcko scaffold
- O(c1ccccc1)CCCN(Sc2ccccc2)c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.568 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.137
- 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 · 17514681