Molecule card · MolClass #50739

17433662

17433662: 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: 17433662Mitochondrial Fusion · compound_name
MolClass ID: 50739
InChIKey: DQKPHLGVAIUODJ-XSFVSMFZSA-N
Canonical SMILES: Oc4ccccc4(C=NNc1cc(nc(n1)N2CCCC2)N3CCCC3)
Standard InChI: InChI=1S/C19H24N6O/c26-16-8-2-1-7-15(16)14-20-23-17-13-18(24-9-3-4-10-24)22-19(21-17)25-11-5-6-12-25/h1-2,7-8,13-14,26H,3-6,9-12H2,(H,21,22,23)/b20-14+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc(nc(c2)N3CCCC3)N4CCCC4

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.

1936926#16221
24813303#49307
17412635#50968

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 76.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.496; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17433662