Molecule card · MolClass #52224
3717981
3717981: 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
- 3717981Mitochondrial Fusion · compound_name
- MolClass ID
- 52224
- InChIKey
- JCKHCANZNYXGFE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSCC(=O)OCN2N=Nc1ccccc1C2(=O))Nc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H15ClN4O4S/c19-12-5-7-13(8-6-12)20-16(24)9-28-10-17(25)27-11-23-18(26)14-3-1-2-4-15(14)21-22-23/h1-8H,9-11H2,(H,20,24)
- Stored Murcko scaffold
- N1=NN([CH]c2ccccc12)CO[CH]CSC[CH]Nc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.856 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.627
- 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 · 3717981