Molecule card · MolClass #51836

14726036

14726036: 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: 14726036Mitochondrial Fusion · compound_name
MolClass ID: 51836
InChIKey: PYJXQKMTKHWHCN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1ccc(cc1)n2nnnc2SCC(=O)Nc3cccc(c3)NC(=O)c4ccco4
Standard InChI: InChI=1S/C22H18N6O4S/c1-14(29)15-7-9-18(10-8-15)28-22(25-26-27-28)33-13-20(30)23-16-4-2-5-17(12-16)24-21(31)19-6-3-11-32-19/h2-12H,13H2,1H3,(H,23,30)(H,24,31)
Stored Murcko scaffold: n1nc(SC[CH]Nc2cccc(c2)N[CH]c3occc3)n(n1)-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.549; 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 · 14726036