Molecule card · MolClass #47998
864537
864537: 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
- 864537Mitochondrial Fusion · compound_name
- MolClass ID
- 47998
- InChIKey
- ZMKAVYADZYBOFM-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc(NC(=O)c1cccs1)nn2c3ccccc3
- Standard InChI
- InChI=1S/C13H11N5OS/c14-12-16-13(15-11(19)10-7-4-8-20-10)17-18(12)9-5-2-1-3-6-9/h1-8H,(H3,14,15,16,17,19)
- Stored Murcko scaffold
- n1cn(nc1N[CH]c2sccc2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.497
- 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 · 864537