Molecule card · MolClass #41424

14728745

14728745: 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: 14728745Mitochondrial Fusion · compound_name
MolClass ID: 41424
InChIKey: WTJSWWNSYDNTKF-MPRBNCHYSA-P
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(CCCN=C(N)[N+])nn3)N4CCN(CC4)C(=O)C(CCCC[N+])n5cc(CCC(=O)O)nn5
Standard InChI: InChI=1S/C43H70N18O7/c1-4-24-66-26-28-68-29-27-67-25-15-48-41-49-42(58-20-16-56(17-21-58)38(64)35(10-6-7-13-44)60-30-34(53-54-60)11-12-36(62)63)51-43(50-41)59-22-18-57(19-23-59)39(65)37(32(3)5-2)61-31-33(52-55-61)9-8-14-47-40(45)46/h1,30-32,35,37H,5-29,44H2,2-3H3,(H,62,63)(H4,45,46,47)(H,48,49,50,51)/p+2/t32-,35-,37-/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
14728812#42413
14728853#42633
14728643#44103
24834011#44787
24834006#44796
24833975#44799
14728763#44826
24834010#46281
24833940#46319
14728641#46715
14728758#46725

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 21; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 32; CDK 2.12 · 2026-08-19
Topological polar surface area: 317.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 953.15 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.789; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14728745