Structure of molecule 40054

Molecule card · MolClass #40054

24791979

24791979: 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
24791979Mitochondrial Fusion · compound_name
MolClass ID
40054
InChIKey
WUQSDNURANWAJJ-UHFFFAOYSA-N
Canonical SMILES
COc1cc(ccc1(OC(C)=O))C4C5=C(O)CCCC5(=Nc3nn(c2ccccc2)c(O)c34)
Standard InChI
InChI=1S/C25H23N3O5/c1-14(29)33-19-12-11-15(13-20(19)32-2)21-22-17(9-6-10-18(22)30)26-24-23(21)25(31)28(27-24)16-7-4-3-5-8-16/h3-5,7-8,11-13,21,30-31H,6,9-10H2,1-2H3
Stored Murcko scaffold
N=1c2nn(cc2C(c3ccccc3)C4=CCCCC14)-c5ccccc5

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
106.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.468 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.406
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 · 24791979