Molecule card · MolClass #36561
856634
856634: 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
- 856634Mitochondrial Fusion · compound_name
- MolClass ID
- 36561
- InChIKey
- IXCIYXXTOVPTKF-UHFFFAOYSA-N
- Canonical SMILES
- OC1=CC(=O)N2CCCSC2(=N1)
- Standard InChI
- InChI=1S/C7H8N2O2S/c10-5-4-6(11)9-2-1-3-12-7(9)8-5/h4,10H,1-3H2
- Stored Murcko scaffold
- N=1C=C[CH]N2C1SCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.084
- 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 · 856634