Molecule card · MolClass #37594
845594
845594: 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
- 845594Mitochondrial Fusion · compound_name
- MolClass ID
- 37594
- InChIKey
- CNMCFXDTJZNDME-UHFFFAOYSA-N
- Canonical SMILES
- OCC1OC(C(O)C1(O))n2c4ncnc(O)c4(nc2SCc3ccccc3)
- Standard InChI
- InChI=1S/C17H18N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-24H,6-7H2,(H,18,19,25)
- Stored Murcko scaffold
- n1cnc2c(nc(SCc3ccccc3)n2C4OCCC4)c1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.191
- 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 · 845594