Molecule card · MolClass #52352

861669

861669: 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: 861669Mitochondrial Fusion · compound_name
MolClass ID: 52352
InChIKey: DIFTYWFUHVLWNQ-WOJGMQOQSA-N
Canonical SMILES: COc3cccc(C=Nn2c(C)nc1ccccc12)c3(OC)
Standard InChI: InChI=1S/C17H17N3O2/c1-12-19-14-8-4-5-9-15(14)20(12)18-11-13-7-6-10-16(21-2)17(13)22-3/h4-11H,1-3H3/b18-11+
Stored Murcko scaffold: n1cn(N=Cc2ccccc2)c3ccccc13

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.

1937505#15623
22412981#30049
14743033#30729
22401235#33069

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.043; 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 · 861669