Molecule card · MolClass #48527

24829542

24829542: 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: 24829542Mitochondrial Fusion · compound_name
MolClass ID: 48527
InChIKey: XEJLBIGCGMWXON-UHFFFAOYSA-N
Canonical SMILES: CN1CCCC(C1)OC(=O)c2cc(cc(c2)Cl)Cl
Standard InChI: InChI=1S/C13H15Cl2NO2/c1-16-4-2-3-12(8-16)18-13(17)9-5-10(14)7-11(15)6-9/h5-7,12H,2-4,8H2,1H3
Stored Murcko scaffold: O([CH]c1ccccc1)C2CNCCC2

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.

3716635#40843
859163#42041

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.17 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.598; 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 · 24829542