Molecule card · MolClass #52479
848225
848225: 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
- 848225Mitochondrial Fusion · compound_name
- MolClass ID
- 52479
- InChIKey
- OOFRASPADHOBHV-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(nnc1SC)C2CCNCC2
- Standard InChI
- InChI=1S/C9H16N4S/c1-13-8(11-12-9(13)14-2)7-3-5-10-6-4-7/h7,10H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1)C2CCNCC2
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
- 68.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.161
- 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 · 848225