Molecule card · MolClass #41043

4262217

4262217: 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: 4262217Mitochondrial Fusion · compound_name
MolClass ID: 41043
InChIKey: PXYRYDJHIACVDI-UHFFFAOYSA-N
Canonical SMILES: CCc2ncc(C(O)c1cccc(OC)c1(OC))n2(C)
Standard InChI: InChI=1S/C15H20N2O3/c1-5-13-16-9-11(17(13)2)14(18)10-7-6-8-12(19-3)15(10)20-4/h6-9,14,18H,5H2,1-4H3
Stored Murcko scaffold: n1c[nH]c(c1)Cc2ccccc2

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.

1701882#16518
26663556#29310
24808821#37284
7972875#42267

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.091; 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 · 4262217