Molecule card · MolClass #50379
17514588
17514588: 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
- 17514588Mitochondrial Fusion · compound_name
- MolClass ID
- 50379
- InChIKey
- KPFUWROQPLANME-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2CC(=NN2S(=O)(=O)c3ccc(C)cc3)c4cccs4
- Standard InChI
- InChI=1S/C21H20N2O2S2/c1-15-5-9-17(10-6-15)20-14-19(21-4-3-13-26-21)22-23(20)27(24,25)18-11-7-16(2)8-12-18/h3-13,20H,14H2,1-2H3
- Stored Murcko scaffold
- N1=C(c2sccc2)CC(c3ccccc3)N1Sc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.006
- 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 · 17514588