Molecule card · MolClass #39148

22402825

22402825: 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: 22402825Mitochondrial Fusion · compound_name
MolClass ID: 39148
InChIKey: JHHOZAPQRNTYKG-UHFFFAOYSA-N
Canonical SMILES: COc5ccc(c1ccc(o1)c4nc3c(C(=O)NC(=O)N3(Cc2ccccc2))n4(C))c(c5)[N+](=O)[O-]
Standard InChI: InChI=1S/C24H19N5O6/c1-27-20-22(28(24(31)26-23(20)30)13-14-6-4-3-5-7-14)25-21(27)19-11-10-18(35-19)16-9-8-15(34-2)12-17(16)29(32)33/h3-12H,13H2,1-2H3,(H,26,30,31)
Stored Murcko scaffold: n1c([nH]c2[CH]N[CH]N(c12)Cc3ccccc3)-c4oc(cc4)-c5ccccc5

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.

No other molecules currently have this stored scaffold.

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: 132.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.828; 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 · 22402825