Molecule card · MolClass #48037

859663

859663: 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: 859663Mitochondrial Fusion · compound_name
MolClass ID: 48037
InChIKey: DGXWFNCPRYDFBB-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C3C(C#N)=C(C)N=C2c4ccccc4(C(O)=C23)
Standard InChI: InChI=1S/C23H20N2O4/c1-12-16(11-24)19(13-9-17(27-2)23(29-4)18(10-13)28-3)20-21(25-12)14-7-5-6-8-15(14)22(20)26/h5-10,19,26H,1-4H3
Stored Murcko scaffold: N=1C=CC(c2ccccc2)C3=Cc4ccccc4C13

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.

17406673#30201
17388386#32492
17388636#39113
858902#45309
16953145#46772

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.796; 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 · 859663