Molecule card · MolClass #51269

17387679

17387679: 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: 17387679Mitochondrial Fusion · compound_name
MolClass ID: 51269
InChIKey: OINGUWIIIHDMOE-UHFFFAOYSA-N
Canonical SMILES: COc1cc(nc(n1)Oc3ccccc3(C(=O)Oc2ccc(cc2)Cl))OC
Standard InChI: InChI=1S/C19H15ClN2O5/c1-24-16-11-17(25-2)22-19(21-16)27-15-6-4-3-5-14(15)18(23)26-13-9-7-12(20)8-10-13/h3-11H,1-2H3
Stored Murcko scaffold: n1cccnc1Oc2ccccc2[CH]Oc3ccccc3

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.

17387472#51268
17387638#51270

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.786 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.348; 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 · 17387679