Molecule card · MolClass #39941

24813324

24813324: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24813324Mitochondrial Fusion · compound_name
MolClass ID: 39941
InChIKey: ATXWWQXGHKYBJB-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)C(CC(=O)O)n2cnnn2
Standard InChI: InChI=1S/C12H14N4O3/c1-2-19-10-5-3-9(4-6-10)11(7-12(17)18)16-8-13-14-15-16/h3-6,8,11H,2,7H2,1H3,(H,17,18)
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
24813225#40204
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.265 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.901; 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 · 24813324