Molecule card · MolClass #46715

14728641

14728641: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14728641Mitochondrial Fusion · compound_name
MolClass ID: 46715
InChIKey: TVMYELFKWURHIG-HKBQPEDESA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)C)n3cc(CCO)nn3)N4CCN(CC4)C(=O)Cn5cc(CCO)nn5
Standard InChI: InChI=1S/C35H54N14O7/c1-4-18-54-20-22-56-23-21-55-19-7-36-33-37-34(46-12-8-44(9-13-46)30(52)26-48-24-28(5-16-50)40-42-48)39-35(38-33)47-14-10-45(11-15-47)32(53)31(27(2)3)49-25-29(6-17-51)41-43-49/h1,24-25,27,31,50-51H,5-23,26H2,2-3H3,(H,36,37,38,39)/t31-/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.

14728766#39744
14728769#40744
14728831#40956
14728851#41234
14728745#41424
14728812#42413
14728853#42633
14728643#44103
24834011#44787
24834006#44796
24833975#44799
14728763#44826
24834010#46281
24833940#46319
14728758#46725

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 19; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 227.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 782.894 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.306; 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 · 14728641