Molecule card · MolClass #43280

14723557

14723557: 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: 14723557Mitochondrial Fusion · compound_name
MolClass ID: 43280
InChIKey: DJDHTRULUUTXOC-FYJGNVAPSA-N
Canonical SMILES: COc4ccc(C=Nc2c(nc1ccccn12)c3ccco3)cc4(OC)
Standard InChI: InChI=1S/C20H17N3O3/c1-24-15-9-8-14(12-17(15)25-2)13-21-20-19(16-6-5-11-26-16)22-18-7-3-4-10-23(18)20/h3-13H,1-2H3/b21-13+
Stored Murcko scaffold: N(=Cc1ccccc1)c2c(nc3ccccn32)-c4occc4

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.

1915857#12827
7976091#33769
14734146#40503
852707#42664

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.948; 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 · 14723557