Structure of molecule 44787

Molecule card · MolClass #44787

24834011

24834011: 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
24834011Mitochondrial Fusion · compound_name
MolClass ID
44787
InChIKey
VUYDUWDYZOOBHS-CSYIWGFCSA-N
Canonical SMILES
C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(nn3)C(N)CO)N4CCN(CC4)C(=O)C(CCCCN)n5cc(nn5)C(N)C(C)CC
Standard InChI
InChI=1S/C43H73N17O6/c1-6-22-64-24-26-66-27-25-65-23-13-47-41-48-42(57-18-14-55(15-19-57)39(62)36(11-9-10-12-44)59-29-35(52-53-59)37(46)31(4)7-2)50-43(49-41)58-20-16-56(17-21-58)40(63)38(32(5)8-3)60-28-34(51-54-60)33(45)30-61/h1,28-29,31-33,36-38,61H,7-27,30,44-46H2,2-5H3,(H,47,48,49,50)/t31?,32-,33-,36-,37-,38-/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
21
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
30
CDK 2.12 · 2026-08-19
Topological polar surface area
285.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
924.152 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.358
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 · 24834011