Structure of molecule 41234

Molecule card · MolClass #41234

14728851

14728851: 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
14728851Mitochondrial Fusion · compound_name
MolClass ID
41234
InChIKey
LIGDUDOKJZTPSP-SHUZPENHSA-P
Canonical SMILES
CCCCc1cn(nn1)C(CCCC[N+])C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)C(C)n5cc(CCCNC(=N)[N+])nn5
Standard InChI
InChI=1S/C41H68N18O5/c1-4-6-10-33-31-59(53-51-33)35(12-7-8-13-42)37(61)55-18-22-57(23-19-55)41-48-39(46-15-25-63-27-29-64-28-26-62-24-5-2)47-40(49-41)56-20-16-54(17-21-56)36(60)32(3)58-30-34(50-52-58)11-9-14-45-38(43)44/h2,30-32,35H,4,6-29,42H2,1,3H3,(H4,43,44,45)(H,46,47,48,49)/p+2/t32-,35-/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
19
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
31
CDK 2.12 · 2026-08-19
Topological polar surface area
278.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
895.114 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.247
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 · 14728851