Molecule card · MolClass #45718

4245429

4245429: 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: 4245429Mitochondrial Fusion · compound_name
MolClass ID: 45718
InChIKey: WYNKJPHTOHPZSH-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)NC(C)c2nc1ccccc1n2(CC(=C)C)
Standard InChI: InChI=1S/C17H23N3O/c1-5-8-16(21)18-13(4)17-19-14-9-6-7-10-15(14)20(17)11-12(2)3/h6-7,9-10,13H,2,5,8,11H2,1,3-4H3,(H,18,21)
Stored Murcko scaffold: n1c[nH]c2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.843; 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 · 4245429