Molecule card · MolClass #38658

856379

856379: 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: 856379Mitochondrial Fusion · compound_name
MolClass ID: 38658
InChIKey: NSQHLSVYQWZRNN-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)c1ccc(cc1)Cl)C2=CCCCC2(CCC#N)
Standard InChI: InChI=1S/C17H19ClN2O/c1-20(17(21)14-8-10-15(18)11-9-14)16-7-3-2-5-13(16)6-4-12-19/h7-11,13H,2-6H2,1H3
Stored Murcko scaffold: [N]([CH]c1ccccc1)C2=CCCCC2

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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.799 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.449; 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 · 856379