Molecule card · MolClass #44545

860713

860713: 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: 860713Mitochondrial Fusion · compound_name
MolClass ID: 44545
InChIKey: WRUAIRBPKXSESV-MDZDMXLPSA-N
Canonical SMILES: COC(=O)C3=C(C)N=C1N(C(=O)C(C)S1)C3(C=Cc2ccccc2(OC))
Standard InChI: InChI=1S/C19H20N2O4S/c1-11-16(18(23)25-4)14(21-17(22)12(2)26-19(21)20-11)10-9-13-7-5-6-8-15(13)24-3/h5-10,12,14H,1-4H3/b10-9+
Stored Murcko scaffold: N=1C=CC(C=Cc2ccccc2)N3[CH]CSC13

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.

14740730#39797
860490#44996

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.94; 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 · 860713