Molecule card · MolClass #35761
17515778
17515778: 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
- 17515778Mitochondrial Fusion · compound_name
- MolClass ID
- 35761
- InChIKey
- LWQDKRRUELJQKU-UHFFFAOYSA-N
- Canonical SMILES
- OC3(C[N+](c1ccccc1)=C2N3(CCS2))(c4ccc(F)cc4)
- Standard InChI
- InChI=1S/C17H16FN2OS/c18-14-8-6-13(7-9-14)17(21)12-19(15-4-2-1-3-5-15)16-20(17)10-11-22-16/h1-9,21H,10-12H2/q+1
- Stored Murcko scaffold
- S1C=2N(CC1)C(c3ccccc3)C[N+]2c4ccccc4
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.
- 17515670#25990
- 24788872#35759
- OC1(C[N+](=C2SCCN21)c1ccccc1)c1ccc(Cl)cc1#151694
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.391
- 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 · 17515778