Molecule card · MolClass #45664

24805459

24805459: 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: 24805459Mitochondrial Fusion · compound_name
MolClass ID: 45664
InChIKey: ZVCADZQSJQBNLZ-UHFFFAOYSA-N
Canonical SMILES: C=CCc1cccc2C=C(C(=O)NCCOC)C(=O)Oc12
Standard InChI: InChI=1S/C16H17NO4/c1-3-5-11-6-4-7-12-10-13(16(19)21-14(11)12)15(18)17-8-9-20-2/h3-4,6-7,10H,1,5,8-9H2,2H3,(H,17,18)
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.418; 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 · 24805459