Molecule card · MolClass #41175

24813423

24813423: 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: 24813423Mitochondrial Fusion · compound_name
MolClass ID: 41175
InChIKey: XCZNTVSVPYVPAR-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1ccc(cc1)C(CC(=O)O)n2cnnn2
Standard InChI: InChI=1S/C13H16N4O3/c1-9(2)20-11-5-3-10(4-6-11)12(7-13(18)19)17-8-14-15-16-17/h3-6,8-9,12H,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
24813225#40204
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: 276.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.361; 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 · 24813423