Molecule card · MolClass #46725
14728758
14728758: 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
- 14728758Mitochondrial Fusion · compound_name
- MolClass ID
- 46725
- InChIKey
- QXYITMZUGPVRBB-UHFFFAOYSA-O
- Canonical SMILES
- C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)Cn3cc(CC(C)O)nn3)N4CCN(CC4)C(=O)Cn5cc(CCCC[N+])nn5
- Standard InChI
- InChI=1S/C35H55N15O6/c1-3-17-54-19-21-56-22-20-55-18-8-37-33-38-34(47-13-9-45(10-14-47)31(52)26-49-24-29(41-43-49)6-4-5-7-36)40-35(39-33)48-15-11-46(12-16-48)32(53)27-50-25-30(42-44-50)23-28(2)51/h1,24-25,28,51H,4-23,26-27,36H2,2H3,(H,37,38,39,40)/p+1
- 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
- 18
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 25
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 234.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 782.917 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.844
- 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 · 14728758