Molecule card · MolClass #36500
853340
853340: 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
- 853340Mitochondrial Fusion · compound_name
- MolClass ID
- 36500
- InChIKey
- ZWMFBTMNSSMSGD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)COc1nsnc1N2CCOCC2
- Standard InChI
- InChI=1S/C8H11N3O4S/c12-6(13)5-15-8-7(9-16-10-8)11-1-3-14-4-2-11/h1-5H2,(H,12,13)
- Stored Murcko scaffold
- n1snc(c1)N2CCOCC2
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.
- LOPAC 00157#1107
- Timolol maleate salt#1940
- 848638#36496
- 24837151#37609
- CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.OC(=O)C=CC(O)=O#153654
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.417
- 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 · 853340