Molecule card · MolClass #39237

22404700

22404700: 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: 22404700Mitochondrial Fusion · compound_name
MolClass ID: 39237
InChIKey: VTGCDUJMAXRLQE-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)NC(NN1C(C)=CC(C)=C(C#N)C1(=O))=S
Standard InChI: InChI=1S/C13H16N4O2S/c1-7(2)11(18)15-13(20)16-17-9(4)5-8(3)10(6-14)12(17)19/h5,7H,1-4H3,(H2,15,16,18,20)
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.461; 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 · 22404700