Structure of molecule 46749

Molecule card · MolClass #46749

14728890

14728890: 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
14728890Mitochondrial Fusion · compound_name
MolClass ID
46749
InChIKey
ORHPAKXFTBIJQG-ZAQUEYBZSA-O
Canonical SMILES
CCCCc1cn(nn1)C(CCCC[N+])C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)C(Cc5ccc(O)cc5)n6cc(CCO)nn6
Standard InChI
InChI=1S/C45H67N15O7/c1-3-5-8-36-33-59(53-51-36)39(9-6-7-15-46)41(63)55-17-21-57(22-18-55)44-48-43(47-16-27-66-29-31-67-30-28-65-26-4-2)49-45(50-44)58-23-19-56(20-24-58)42(64)40(32-35-10-12-38(62)13-11-35)60-34-37(14-25-61)52-54-60/h2,10-13,33-34,39-40,61-62H,3,5-9,14-32,46H2,1H3,(H,47,48,49,50)/p+1/t39-,40-/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
19
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
30
CDK 2.12 · 2026-08-19
Topological polar surface area
255.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
931.119 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.283
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 · 14728890