Molecule card · MolClass #49357

24809849

24809849: 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: 24809849Mitochondrial Fusion · compound_name
MolClass ID: 49357
InChIKey: MYTVKOKYEOTPPU-UHFFFAOYSA-N
Canonical SMILES: CCN4c1ccc(C)cc1SC4(=Cc3ccc2cc(C)cc(C)c2[n+]3(CC))
Standard InChI: InChI=1S/C24H27N2S/c1-6-25-20(10-9-19-13-17(4)12-18(5)24(19)25)15-23-26(7-2)21-11-8-16(3)14-22(21)27-23/h8-15H,6-7H2,1-5H3/q+1
Stored Murcko scaffold: S1C(=Cc2ccc3ccccc3[nH+]2)Nc4ccccc14

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.

17508583#35023
17408241#35176
24810216#49355

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.293; 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 · 24809849