Molecule card · MolClass #39744
14728766
14728766: 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
- 14728766Mitochondrial Fusion · compound_name
- MolClass ID
- 39744
- InChIKey
- WQNAOGRWHXJCHB-YTTGMZPUSA-O
- Canonical SMILES
- C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)C)n3cc(CCO)nn3)N4CCN(CC4)C(=O)Cn5cc(CCCNC(=N)[N+])nn5
- Standard InChI
- InChI=1S/C37H59N17O6/c1-4-19-58-21-23-60-24-22-59-20-9-41-35-42-36(51-14-10-49(11-15-51)31(56)27-53-25-29(45-47-53)6-5-8-40-34(38)39)44-37(43-35)52-16-12-50(13-17-52)33(57)32(28(2)3)54-26-30(7-18-55)46-48-54/h1,25-26,28,32,55H,5-24,27H2,2-3H3,(H4,38,39,40)(H,41,42,43,44)/p+1/t32-/m0/s1
- Stored Murcko scaffold
- n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCN([CH]Cn5nncc5)CC4)CC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 20
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 27
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 270.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 838.984 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.303
- 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 · 14728766