Molecule card · MolClass #36624

856568

856568: 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: 856568Mitochondrial Fusion · compound_name
MolClass ID: 36624
InChIKey: JRXWKKBSOUBHNE-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC2C(C#N)=C(N=C1CCCC(O)=C12)SC
Standard InChI: InChI=1S/C15H20N2OS/c1-9(2)7-10-11(8-16)15(19-3)17-12-5-4-6-13(18)14(10)12/h9-10,18H,4-7H2,1-3H3
Stored Murcko scaffold: N=1C=CCC2=CCCCC12

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.

856641#26051
24809375#26953
24831937#40297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 81.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.675; 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 · 856568