Molecule card · MolClass #36830

844689

844689: 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: 844689Mitochondrial Fusion · compound_name
MolClass ID: 36830
InChIKey: NEGZZQMCPMSSSJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)C3C(=O)NC1(C)(CC3(c2ccccc2(O1)))
Standard InChI: InChI=1S/C16H19NO4/c1-9(2)20-15(19)13-11-8-16(3,17-14(13)18)21-12-7-5-4-6-10(11)12/h4-7,9,11,13H,8H2,1-3H3,(H,17,18)
Stored Murcko scaffold: O1c2ccccc2C3C[CH]NC1C3

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.

1385447#17896
CCOC(=O)C1C2CC(C)(NC1=O)Oc1ccccc21#150955

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.517; 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 · 844689