Molecule card · MolClass #52293

864526

864526: 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: 864526Mitochondrial Fusion · compound_name
MolClass ID: 52293
InChIKey: XMZIKJSSUQHDSS-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(Oc2c(C)nc(N)nc2(c1ccc(cc1(O))OCC(=C)C))
Standard InChI: InChI=1S/C22H23N3O4/c1-13(2)12-28-15-9-10-16(17(26)11-15)20-21(14(3)24-22(23)25-20)29-19-8-6-5-7-18(19)27-4/h5-11,26H,1,12H2,2-4H3,(H2,23,24,25)
Stored Murcko scaffold: n1cnc(c(Oc2ccccc2)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.

864433#31852
14740750#51488

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.087; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 864526