Molecule card · MolClass #40744
14728769
14728769: 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
- 14728769Mitochondrial Fusion · compound_name
- MolClass ID
- 40744
- InChIKey
- JJFSAZXBAILIBO-VQSVVBPOSA-O
- Canonical SMILES
- C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(CCCC[N+])n3cc(CCC(=O)O)nn3)N4CCN(CC4)C(=O)Cn5cc(CC(C)O)nn5
- Standard InChI
- InChI=1S/C38H59N15O8/c1-3-19-59-21-23-61-24-22-60-20-10-40-36-41-37(50-15-11-48(12-16-50)33(55)28-52-26-31(45-46-52)25-29(2)54)43-38(42-36)51-17-13-49(14-18-51)35(58)32(6-4-5-9-39)53-27-30(44-47-53)7-8-34(56)57/h1,26-27,29,32,54H,4-25,28,39H2,2H3,(H,56,57)(H,40,41,42,43)/p+1/t29?,32-/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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 28
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 272.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 854.98 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.843
- 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 · 14728769