Molecule card · MolClass #48409

16953639

16953639: 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: 16953639Mitochondrial Fusion · compound_name
MolClass ID: 48409
InChIKey: UEQKSJOMGJLGEW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))N3C(=O)CC(Nc2cccc(c2)C(C)=O)C3(=O)
Standard InChI: InChI=1S/C20H20N2O5/c1-12(23)13-5-4-6-14(9-13)21-16-11-19(24)22(20(16)25)15-7-8-17(26-2)18(10-15)27-3/h4-10,16,21H,11H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)NC2[CH]N([CH]C2)c3ccccc3

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.

8011-4278#24775
860820#33749
24794194#34689
24794890#39695
24785707#40663
4258095#43495
14735755#45815
14736359#47369
4259889#47531

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.009; 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 · 16953639