Molecule card · MolClass #44285

4259822

4259822: 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: 4259822Mitochondrial Fusion · compound_name
MolClass ID: 44285
InChIKey: WYWOFXVQVFMJML-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2nc(n(n2)C(=O)c3ccco3)SC
Standard InChI: InChI=1S/C15H13N3O3S/c1-20-11-7-5-10(6-8-11)13-16-15(22-2)18(17-13)14(19)12-4-3-9-21-12/h3-9H,1-2H3
Stored Murcko scaffold: n1cn(nc1-c2ccccc2)[CH]c3occc3

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.

14718676#41103
14725995#42597
24786972#46073
24782111#47746

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 95.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.85; 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 · 4259822