Molecule card · MolClass #41966

24817104

24817104: 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: 24817104Mitochondrial Fusion · compound_name
MolClass ID: 41966
InChIKey: PKADQBOWCAGMMY-UHFFFAOYSA-N
Canonical SMILES: CC(C)Sc1c(nns1)c2ccccc2
Standard InChI: InChI=1S/C11H12N2S2/c1-8(2)14-11-10(12-13-15-11)9-6-4-3-5-7-9/h3-8H,1-2H3
Stored Murcko scaffold: n1nc(cs1)-c2ccccc2

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.

1911669#16328
26727077#27119
24817078#33353
24818610#36378
22413138#39739
14729034#46037
17410830#46429

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: 79.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.697; 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 · 24817104