Structure of molecule 52476

Molecule card · MolClass #52476

849943

849943: 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
849943Mitochondrial Fusion · compound_name
MolClass ID
52476
InChIKey
CCUGFXABKVOWQL-UHFFFAOYSA-N
Canonical SMILES
CC2Cc1ccccc1N2c5ncnc4c5(nnn4(Cc3ccccc3))
Standard InChI
InChI=1S/C20H18N6/c1-14-11-16-9-5-6-10-17(16)26(14)20-18-19(21-13-22-20)25(24-23-18)12-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3
Stored Murcko scaffold
n1nn(c2ncnc(c12)N3c4ccccc4CC3)Cc5ccccc5

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
59.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.398 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.078
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 · 849943