Molecule card · MolClass #36155

17505160

17505160: 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: 17505160Mitochondrial Fusion · compound_name
MolClass ID: 36155
InChIKey: JAJHGXPHZRGSGC-GIDUJCDVSA-N
Canonical SMILES: COc2cc(ccc2(OCc1c(C)no[n+]1([O-])))C=Nn3nnnc3(N)
Standard InChI: InChI=1S/C13H14N8O4/c1-8-10(21(22)25-17-8)7-24-11-4-3-9(5-12(11)23-2)6-15-20-13(14)16-18-19-20/h3-6H,7H2,1-2H3,(H2,14,16,19)/b15-6+
Stored Murcko scaffold: n1ncn(n1)N=Cc2ccc(OCc3cno[nH+]3)cc2

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.

17504712#33800
17432913#36315

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: 153.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.892; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17505160