Molecule card · MolClass #42041

859163

859163: 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: 859163Mitochondrial Fusion · compound_name
MolClass ID: 42041
InChIKey: QHKYGRMPOPQKTQ-UHFFFAOYSA-N
Canonical SMILES: CN1CCCC(C1)OC(=O)c2ccccc2Cl
Standard InChI: InChI=1S/C13H16ClNO2/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3
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
24829542#48527

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: 253.725 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.976; 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 · 859163