Structure of molecule 39052

Molecule card · MolClass #39052

24802237

24802237: 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
24802237Mitochondrial Fusion · compound_name
MolClass ID
39052
InChIKey
BZBBBWGJKUVFCB-UHFFFAOYSA-N
Canonical SMILES
CC=4N=C1CCCC(O)=C1C(C2=COc3ccc(cc3(C2(=O)))Cl)C=4C(=O)OCC5CCCO5
Standard InChI
InChI=1S/C25H24ClNO6/c1-13-21(25(30)33-11-15-4-3-9-31-15)22(23-18(27-13)5-2-6-19(23)28)17-12-32-20-8-7-14(26)10-16(20)24(17)29/h7-8,10,12,15,22,28H,2-6,9,11H2,1H3
Stored Murcko scaffold
N=1C=C([CH]OCC2OCCC2)C(C3=COc4ccccc4[CH]3)C5=CCCCC15

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
94.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
469.915 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.555
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 · 24802237