Molecule card · MolClass #43951

865891

865891: 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: 865891Mitochondrial Fusion · compound_name
MolClass ID: 43951
InChIKey: PXWSXSHHXVUQLD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(N)Oc1cc(C)nc(O)c1C3(c2ccncc2)
Standard InChI: InChI=1S/C17H17N3O4/c1-3-23-17(22)14-12(10-4-6-19-7-5-10)13-11(24-15(14)18)8-9(2)20-16(13)21/h4-8,12H,3,18H2,1-2H3,(H,20,21)
Stored Murcko scaffold: n1ccc(cc1)C2C=COc3ccncc32

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.

860770#45399
865359#48655

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.098; 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 · 865891