Molecule card · MolClass #50312
17517158
17517158: 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
- 17517158Mitochondrial Fusion · compound_name
- MolClass ID
- 50312
- InChIKey
- HBKSVQFOBQYYEZ-XLNRJJMWSA-N
- Canonical SMILES
- O=C2C(=CC(=NS(=O)(=O)c1cccs1)c3ccccc23)Nc4ccccc4
- Standard InChI
- InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H/b22-17-
- Stored Murcko scaffold
- N(Sc1sccc1)=C2C=C([CH]c3ccccc23)Nc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.889
- 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 · 17517158