Molecule card · MolClass #50698
17505119
17505119: 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
- 17505119Mitochondrial Fusion · compound_name
- MolClass ID
- 50698
- InChIKey
- AWBLBCXNGDUMSX-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccccc1N(C2=NCCCS2)S(=O)(=O)c3ccc(cc3)C(C)(C)C
- Standard InChI
- InChI=1S/C22H28N2O2S2/c1-5-17-9-6-7-10-20(17)24(21-23-15-8-16-27-21)28(25,26)19-13-11-18(12-14-19)22(2,3)4/h6-7,9-14H,5,8,15-16H2,1-4H3
- Stored Murcko scaffold
- N1=C(SCCC1)N(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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.603 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.462
- 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 · 17505119