Molecule card · MolClass #52539

842344

842344: 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: 842344Mitochondrial Fusion · compound_name
MolClass ID: 52539
InChIKey: YRKCTKUANOIEHT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c2cc(OC)c(OC)c(c2)OC
Standard InChI: InChI=1S/C17H23NO6/c1-21-13-9-12(10-14(22-2)15(13)23-3)16(19)18-7-5-11(6-8-18)17(20)24-4/h9-11H,5-8H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCCCC2

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.

1441687#13709
4857#23182
ZINC20777778#23828
4254786#35410
24807593#47979
CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)c1ccc(Cl)cc1Cl#154998

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.283; 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 · 842344