Molecule card · MolClass #41172

4256280

4256280: 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: 4256280Mitochondrial Fusion · compound_name
MolClass ID: 41172
InChIKey: DSVYARVFQKRRBA-CSKARUKUSA-N
Canonical SMILES: CCOC(=O)C=C(C)SC2=CC(=O)Oc1ccccc12
Standard InChI: InChI=1S/C15H14O4S/c1-3-18-14(16)8-10(2)20-13-9-15(17)19-12-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3/b10-8+
Stored Murcko scaffold: O1[CH]C=Cc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 77.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.336 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4256280