Molecule card · MolClass #44103

14728643

14728643: 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: 14728643Mitochondrial Fusion · compound_name
MolClass ID: 44103
InChIKey: TXIQKHBVADRZRH-ZPGRZCPFSA-O
Canonical SMILES: CCCCc1cn(nn1)C(CCCC[N+])C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)C(C(C)C)n5cc(CCO)nn5
Standard InChI: InChI=1S/C41H67N15O6/c1-5-7-10-33-30-55(49-47-33)35(11-8-9-13-42)37(58)51-15-19-53(20-16-51)40-44-39(43-14-25-61-27-29-62-28-26-60-24-6-2)45-41(46-40)54-21-17-52(18-22-54)38(59)36(32(3)4)56-31-34(12-23-57)48-50-56/h2,30-32,35-36,57H,5,7-29,42H2,1,3-4H3,(H,43,44,45,46)/p+1/t35-,36-/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
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: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 29; CDK 2.12 · 2026-08-19
Topological polar surface area: 234.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 867.077 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.899; 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 · 14728643