Molecule card · MolClass #52433

856179

856179: 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: 856179Mitochondrial Fusion · compound_name
MolClass ID: 52433
InChIKey: KNDZESRHIKMQBX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c3nc2C(=O)CCCc2n3(O)
Standard InChI: InChI=1S/C15H16N2O4/c1-20-12-7-6-9(8-13(12)21-2)15-16-14-10(17(15)19)4-3-5-11(14)18/h6-8,19H,3-5H2,1-2H3
Stored Murcko scaffold: n1c2[CH]CCCc2[nH]c1-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.

26726145#26381
On1c2CCCC(=O)c2nc1c1ccccc1#154357

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.702; 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 · 856179