Molecule card · MolClass #45311
22401250
22401250: 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
- 22401250Mitochondrial Fusion · compound_name
- MolClass ID
- 45311
- InChIKey
- ZJRKNAQJRRIYLN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)S(=O)(=O)NNC(=O)C2=C(C)N(C)C(=S)S2
- Standard InChI
- InChI=1S/C14H16N4O4S3/c1-8-12(24-14(23)18(8)3)13(20)16-17-25(21,22)11-6-4-10(5-7-11)15-9(2)19/h4-7,17H,1-3H3,(H,15,19)(H,16,20)
- Stored Murcko scaffold
- n1csc(c1)[CH]NNSc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 173.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.336
- 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 · 22401250