Structure of molecule 40610

Molecule card · MolClass #40610

24815907

24815907: 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
24815907Mitochondrial Fusion · compound_name
MolClass ID
40610
InChIKey
IWXBAJCOPJEWBU-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(C(C)C)c(c1)OCc3n[n+](CC(=O)c2ccc(cc2)Cl)c4CCCCCn34
Standard InChI
InChI=1S/C26H31ClN3O2/c1-18(2)22-13-8-19(3)15-24(22)32-17-25-28-30(26-7-5-4-6-14-29(25)26)16-23(31)20-9-11-21(27)12-10-20/h8-13,15,18H,4-7,14,16-17H2,1-3H3/q+1
Stored Murcko scaffold
n1c(n2c([n+]1C[CH]c3ccccc3)CCCCC2)COc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
452.997 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.506
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 · 24815907