Molecule card · MolClass #41269

24813424

24813424: 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: 24813424Mitochondrial Fusion · compound_name
MolClass ID: 41269
InChIKey: FTTQXXKKCMZGGO-UHFFFAOYSA-N
Canonical SMILES: COc1cc(ccc1(OC(C)C))C(CC(=O)O)n2cnnn2
Standard InChI: InChI=1S/C14H18N4O4/c1-9(2)22-12-5-4-10(6-13(12)21-3)11(7-14(19)20)18-8-15-16-17-18/h4-6,8-9,11H,7H2,1-3H3,(H,19,20)
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
24813225#40204
24813423#41175

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: 306.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.008; 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 · 24813424