Molecule card · MolClass #38340

4246263

4246263: 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: 4246263Mitochondrial Fusion · compound_name
MolClass ID: 38340
InChIKey: REOQJLRDYZWRRM-UHFFFAOYSA-N
Canonical SMILES: Cn2c3ccccc3(c1C=NN(CC(=O)O)C(=O)c12)
Standard InChI: InChI=1S/C13H11N3O3/c1-15-10-5-3-2-4-8(10)9-6-14-16(7-11(17)18)13(19)12(9)15/h2-6H,7H2,1H3,(H,17,18)
Stored Murcko scaffold: n1ncc2c(c1)[nH]c3ccccc32

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.

49666820#26568
49649076#26733
49667084#33171
4246773#44277

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 257.245 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.946; 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 · 4246263