Molecule card · MolClass #52487
848598
848598: 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
- 848598Mitochondrial Fusion · compound_name
- MolClass ID
- 52487
- InChIKey
- LGDNSSDSIYKHAC-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CSC(=N1)NC2CCCCC2
- Standard InChI
- InChI=1S/C9H14N2OS/c12-8-6-13-9(11-8)10-7-4-2-1-3-5-7/h7H,1-6H2,(H,10,11,12)
- Stored Murcko scaffold
- N=1[CH]CSC1NC2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.831
- 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 · 848598