Molecule card · MolClass #43055

863779

863779: 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: 863779Mitochondrial Fusion · compound_name
MolClass ID: 43055
InChIKey: PCKCLAQSWPIHIX-KXKDPZRNSA-N
Canonical SMILES: CC(C)(C)OC(=O)N3CCCC3(c1nnc(o1)SCC=Cc2ccccc2)
Standard InChI: InChI=1S/C20H25N3O3S/c1-20(2,3)26-19(24)23-13-7-12-16(23)17-21-22-18(25-17)27-14-8-11-15-9-5-4-6-10-15/h4-6,8-11,16H,7,12-14H2,1-3H3/b11-8+/t16-/m0/s1
Stored Murcko scaffold: n1nc(oc1SCC=Cc2ccccc2)C3[N]CCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.368; 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 · 863779