Molecule card · MolClass #43292

864042

864042: 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: 864042Mitochondrial Fusion · compound_name
MolClass ID: 43292
InChIKey: HRBMKFPJRBKGIG-VIFPVBQESA-N
Canonical SMILES: CCSc1nnc(o1)C2CCCN2(C(=O)OC(C)(C)C)
Standard InChI: InChI=1S/C13H21N3O3S/c1-5-20-11-15-14-10(18-11)9-7-6-8-16(9)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
Stored Murcko scaffold: n1nc(oc1)C2[N]CCC2

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.

24785077#39847
864084#40178
863886#47405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.679; 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 · 864042