Structure of molecule 46319

Molecule card · MolClass #46319

24833940

24833940: 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
24833940Mitochondrial Fusion · compound_name
MolClass ID
46319
InChIKey
SGAGWVOUHURHEO-NFCCXWOGSA-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(CCC(=O)O)n5cc(nn5)C(N)CC(C)C
Standard InChI
InChI=1S/C42H68N16O8/c1-6-19-64-21-23-66-24-22-65-20-10-45-40-46-41(55-15-11-53(12-16-55)38(62)35(8-9-36(60)61)57-26-33(49-51-57)31(43)25-29(3)4)48-42(47-40)56-17-13-54(14-18-56)39(63)37(30(5)7-2)58-27-34(50-52-58)32(44)28-59/h1,26-27,29-32,35,37,59H,7-25,28,43-44H2,2-5H3,(H,60,61)(H,45,46,47,48)/t30-,31?,32?,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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
22
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
29
CDK 2.12 · 2026-08-19
Topological polar surface area
296.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
925.093 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.169
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 · 24833940