Molecule card · MolClass #42861

24812727

24812727: 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: 24812727Mitochondrial Fusion · compound_name
MolClass ID: 42861
InChIKey: WXHPXUKHDWWHAE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC3c4ncccc4(C(=O)N3(Cc2cccs2))
Standard InChI: InChI=1S/C19H17N3O2S/c1-24-14-8-6-13(7-9-14)21-18-17-16(5-2-10-20-17)19(23)22(18)12-15-4-3-11-25-15/h2-11,18,21H,12H2,1H3
Stored Murcko scaffold: n1cccc2[CH]N(Cc3sccc3)C(Nc4ccccc4)c12

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.

24812949#41549
24812918#41554
24812967#41589
24813634#42856
24823146#42958

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.479; 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 · 24812727