Molecule card · MolClass #42426

17386163

17386163: 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: 17386163Mitochondrial Fusion · compound_name
MolClass ID: 42426
InChIKey: MZFCPQRPOBWYCG-UHFFFAOYSA-N
Canonical SMILES: CC(C)C1C(=O)NC(N1S(=O)(=O)c2cc(C)ccc2(C))=S
Standard InChI: InChI=1S/C14H18N2O3S2/c1-8(2)12-13(17)15-14(20)16(12)21(18,19)11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,15,17,20)
Stored Murcko scaffold: S(c1ccccc1)N2[CH]N[CH]C2

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.

17386353#43614
17386475#45410
17386035#47144

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 106.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.627; 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 · 17386163