Molecule card · MolClass #38585

7971355

7971355: 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: 7971355Mitochondrial Fusion · compound_name
MolClass ID: 38585
InChIKey: CHJYKUFXUIJKKJ-UHFFFAOYSA-N
Canonical SMILES: COc4cccc(c2nc(C(N)=O)c3nc(O)n(c1ccccc1)c3(n2))c4(OC)
Standard InChI: InChI=1S/C20H17N5O4/c1-28-13-10-6-9-12(16(13)29-2)18-22-14(17(21)26)15-19(24-18)25(20(27)23-15)11-7-4-3-5-8-11/h3-10H,1-2H3,(H2,21,26)(H,23,27)
Stored Murcko scaffold: n1cc2ncn(-c3ccccc3)c2nc1-c4ccccc4

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.

136112-70-4#8337
4245346#35432
4242477#35444
7971814#39670
7971929#41889
7970937#44264
7970578#44889

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.275; 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 · 7971355