Molecule card · MolClass #42304

22413219

22413219: 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: 22413219Mitochondrial Fusion · compound_name
MolClass ID: 42304
InChIKey: NJDZJYGVJYAQQG-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2c(N)c1c(C)c(c(C)nc1s2)[N+](=O)[O-]
Standard InChI: InChI=1S/C11H11N3O4S/c1-4-6-7(12)9(11(15)18-3)19-10(6)13-5(2)8(4)14(16)17/h12H2,1-3H3
Stored Murcko scaffold: n1cccc2ccsc12

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.

1162294#13072
1947817#15380
14730012#26616
26664866#27342
24819138#30662
26659751#33427
24821499#39507
24819458#40261
4264151#42223
24794526#44053
24819168#47980
14723970#51886
5277481#71368
AZM115#92139

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.565; 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 · 22413219