Molecule card · MolClass #41564

24818637

24818637: 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: 24818637Mitochondrial Fusion · compound_name
MolClass ID: 41564
InChIKey: WIJNSDULXKXETJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))Cn3c(C)nnc3(c2cnn(C)c2(N))
Standard InChI: InChI=1S/C16H20N6O2/c1-10-19-20-16(12-8-18-21(2)15(12)17)22(10)9-11-5-6-13(23-3)14(7-11)24-4/h5-8H,9,17H2,1-4H3
Stored Murcko scaffold: n1nc(-c2cn[nH]c2)n(c1)Cc3ccccc3

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.

14729950#38677
14734181#38694
24817526#39516
24818150#39522

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.982; 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 · 24818637