Molecule card · MolClass #39572

17504442

17504442: 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: 17504442Mitochondrial Fusion · compound_name
MolClass ID: 39572
InChIKey: ZUOQBWDJCAOCDO-UHFFFAOYSA-N
Canonical SMILES: Cc1ncc(n1(CC(=O)NC(C)(C)C))[N+](=O)[O-]
Standard InChI: InChI=1S/C10H16N4O3/c1-7-11-5-9(14(16)17)13(7)6-8(15)12-10(2,3)4/h5H,6H2,1-4H3,(H,12,15)
Stored Murcko scaffold: n1cc[nH]c1

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 240.259 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.038; 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 · 17504442