Structure of molecule 40956

Molecule card · MolClass #40956

14728831

14728831: 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
14728831Mitochondrial Fusion · compound_name
MolClass ID
40956
InChIKey
OJJGBQOTJGTULV-XHFCRVKJSA-P
Canonical SMILES
CCCCc1cn(nn1)C(CCCC[N+])C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)C(C(C)CC)n5cc(CCCN=C(N)[N+])nn5
Standard InChI
InChI=1S/C44H74N18O5/c1-5-8-12-35-32-61(55-53-35)37(14-9-10-15-45)39(63)57-18-22-59(23-19-57)43-50-42(49-17-27-66-29-31-67-30-28-65-26-6-2)51-44(52-43)60-24-20-58(21-25-60)40(64)38(34(4)7-3)62-33-36(54-56-62)13-11-16-48-41(46)47/h2,32-34,37-38H,5,7-31,45H2,1,3-4H3,(H4,46,47,48)(H,49,50,51,52)/p+2/t34-,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
19
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
32
CDK 2.12 · 2026-08-19
Topological polar surface area
280.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
937.194 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.81
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 · 14728831