Molecule card · MolClass #40204

24813225

24813225: 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: 24813225Mitochondrial Fusion · compound_name
MolClass ID: 40204
InChIKey: CYGRULHXEUHNCF-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1(OC))C(CC(=O)O)n2cnnn2
Standard InChI: InChI=1S/C13H16N4O4/c1-3-21-11-5-4-9(6-12(11)20-2)10(7-13(18)19)17-8-14-15-16-17/h4-6,8,10H,3,7H2,1-2H3,(H,18,19)
Stored Murcko scaffold: n1ncn(n1)Cc2ccccc2

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.

1919651#13357
1579008#15471
1531372#16554
1417108#16681
4244149#29916
24813324#39941
24813423#41175
24813424#41269

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 99.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.548; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24813225