Molecule card · MolClass #39646

24822374

24822374: 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: 24822374Mitochondrial Fusion · compound_name
MolClass ID: 39646
InChIKey: YETHLXCMIGDWQO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)n1c2ccsc2(C(=O)CC#N)
Standard InChI: InChI=1S/C13H12N2OS/c1-9-3-4-10(2)15(9)11-6-8-17-13(11)12(16)5-7-14/h3-4,6,8H,5H2,1-2H3
Stored Murcko scaffold: s1ccc(c1)-n2cccc2

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.

1911507#15154
1910526#16473
17402563#26052
24818450#26284
17411074#26703
26726607#26746
24818206#36802
17402632#43591

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.737; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24822374