Structure of molecule 40532

Molecule card · MolClass #40532

24819183

24819183: 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
24819183Mitochondrial Fusion · compound_name
MolClass ID
40532
InChIKey
HGHUKDBDFYWYJP-UHFFFAOYSA-N
Canonical SMILES
COCCCN4C(=O)C(O)=C(C(=O)c1ccc(cc1)OC)C34(C(=O)N(C)c2ccccc23)
Standard InChI
InChI=1S/C24H24N2O6/c1-25-18-8-5-4-7-17(18)24(23(25)30)19(20(27)15-9-11-16(32-3)12-10-15)21(28)22(29)26(24)13-6-14-31-2/h4-5,7-12,28H,6,13-14H2,1-3H3
Stored Murcko scaffold
[N]1[CH]C2([N][CH]C=C2[CH]c3ccccc3)c4ccccc14

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
96.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.648
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 · 24819183