Molecule card · MolClass #37908

24819233

24819233: 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: 24819233Mitochondrial Fusion · compound_name
MolClass ID: 37908
InChIKey: PPCBWAFGURGXMT-RVDMUPIBSA-N
Canonical SMILES: CN1c3ccsc3(C(CS1(=O)(=O))=NNc2ccccc2)
Standard InChI: InChI=1S/C13H13N3O2S2/c1-16-12-7-8-19-13(12)11(9-20(16,17)18)15-14-10-5-3-2-4-6-10/h2-8,14H,9H2,1H3/b15-11+
Stored Murcko scaffold: N(Nc1ccccc1)=C2c3sccc3NSC2

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.

24824422#38679
24824483#38682

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.855; 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 · 24819233