Molecule card · MolClass #39233

24816409

24816409: 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: 24816409Mitochondrial Fusion · compound_name
MolClass ID: 39233
InChIKey: KRXPOHIDFWUIJM-UHFFFAOYSA-N
Canonical SMILES: CC1=NN=C(N(N)C1(=O))SCC(=O)Nc2ccccc2
Standard InChI: InChI=1S/C12H13N5O2S/c1-8-11(19)17(13)12(16-15-8)20-7-10(18)14-9-5-3-2-4-6-9/h2-6H,7,13H2,1H3,(H,14,18)
Stored Murcko scaffold: n1nc(ncc1)SC[CH]Nc2ccccc2

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.

51086213#30450
17514595#39538
24816408#40141
22402137#41367
24779537#41712
24825597#42699

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 125.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.848; 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 · 24816409