Molecule card · MolClass #51092

17409332

17409332: 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: 17409332Mitochondrial Fusion · compound_name
MolClass ID: 51092
InChIKey: UAGQAHRXLUIQGO-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))Nc3nc2ccc(C)cc2c(n3)c4ccccc4
Standard InChI: InChI=1S/C24H23N3O3/c1-15-10-11-19-18(12-15)22(16-8-6-5-7-9-16)27-24(26-19)25-17-13-20(28-2)23(30-4)21(14-17)29-3/h5-14H,1-4H3,(H,25,26,27)
Stored Murcko scaffold: n1c(nc(-c2ccccc2)c3ccccc13)Nc4ccccc4

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.

3740-0038#24688
17515047#50383
17515094#50386

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.967; 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 · 17409332