Molecule card · MolClass #39761

24815733

24815733: 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: 24815733Mitochondrial Fusion · compound_name
MolClass ID: 39761
InChIKey: JJBUGMDRYBWGHO-UHFFFAOYSA-N
Canonical SMILES: CC2=NN=C(N(COC(=O)c1cc(ccc1[N+](=O)[O-])Cl)C2(=O))SC
Standard InChI: InChI=1S/C13H11ClN4O5S/c1-7-11(19)17(13(24-2)16-15-7)6-23-12(20)9-5-8(14)3-4-10(9)18(21)22/h3-5H,6H2,1-2H3
Stored Murcko scaffold: N=1N=CN([CH]C1)CO[CH]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.

24815614#38981
17514361#44283
17514312#46721

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.77 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.591; 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 · 24815733