Molecule card · MolClass #39944
22405585
22405585: 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
- 22405585Mitochondrial Fusion · compound_name
- MolClass ID
- 39944
- InChIKey
- SCAPGNQQZIVBLA-UHFFFAOYSA-N
- Canonical SMILES
- N#CCSc1nnc(o1)c3c(c2ccccc2s3)Cl
- Standard InChI
- InChI=1S/C12H6ClN3OS2/c13-9-7-3-1-2-4-8(7)19-10(9)11-15-16-12(17-11)18-6-5-14/h1-4H,6H2
- Stored Murcko scaffold
- n1nc(oc1)-c2sc3ccccc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.849
- 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 · 22405585