Molecule card · MolClass #51249

17386441

17386441: 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: 17386441Mitochondrial Fusion · compound_name
MolClass ID: 51249
InChIKey: CAWOEGSOGDTGOS-UHFFFAOYSA-N
Canonical SMILES: CCCc1cc(cs1)c3nnc(n3(C(C)c2ccccc2))S
Standard InChI: InChI=1S/C17H19N3S2/c1-3-7-15-10-14(11-22-15)16-18-19-17(21)20(16)12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)
Stored Murcko scaffold: n1nc(-c2cscc2)n(c1)Cc3ccccc3

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.

22412654#49944
17386410#51281
17387329#51282

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 97.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.958; 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 · 17386441