Molecule card · MolClass #36447
855973
855973: 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
- 855973Mitochondrial Fusion · compound_name
- MolClass ID
- 36447
- InChIKey
- SQMWSBKSHWARHU-SDBHATRESA-N
- Canonical SMILES
- OCC1OC(C(O)C1(O))n3cnc2c(ncnc23)NC4CCCC4
- Standard InChI
- InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OCCC3)c1NC4CCCC4
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 00012#262
- 14426724#9403
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.305
- 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 · 855973