Molecule card · MolClass #40865

4261967

4261967: 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: 4261967Mitochondrial Fusion · compound_name
MolClass ID: 40865
InChIKey: MGNHHZWYXRYHRD-UHFFFAOYSA-N
Canonical SMILES: C=CCc1cccc2C=C(NC(C)=O)C(=O)Oc12
Standard InChI: InChI=1S/C14H13NO3/c1-3-5-10-6-4-7-11-8-12(15-9(2)16)14(17)18-13(10)11/h3-4,6-8H,1,5H2,2H3,(H,15,16)
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.864; 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 · 4261967