Structure of molecule 44785

Molecule card · MolClass #44785

14728835

14728835: 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
14728835Mitochondrial Fusion · compound_name
MolClass ID
44785
InChIKey
QTQIKCDWYSVBHU-NWWLCHBLSA-O
Canonical SMILES
C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(Cc3ccc(O)cc3)n4cc(CCO)nn4)N5CCN(CC5)C(=O)C(C)n6cc(CCCNC(=N)[N+])nn6
Standard InChI
InChI=1S/C42H61N17O7/c1-3-22-64-24-26-66-27-25-65-23-12-46-40-47-41(56-17-13-54(14-18-56)37(62)31(2)58-29-33(50-52-58)5-4-11-45-39(43)44)49-42(48-40)57-19-15-55(16-20-57)38(63)36(28-32-6-8-35(61)9-7-32)59-30-34(10-21-60)51-53-59/h1,6-9,29-31,36,60-61H,4-5,10-28H2,2H3,(H4,43,44,45)(H,46,47,48,49)/p+1/t31-,36-/m0/s1
Stored Murcko scaffold
n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCN([CH]C(n5nncc5)Cc6ccccc6)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
21
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
28
CDK 2.12 · 2026-08-19
Topological polar surface area
290.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
917.053 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.607
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 · 14728835