Molecule card · MolClass #38971

24815728

24815728: 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: 24815728Mitochondrial Fusion · compound_name
MolClass ID: 38971
InChIKey: ZXNNQZRONHPDKU-UHFFFAOYSA-N
Canonical SMILES: CC2=NN=C(N(COC(=O)COc1ccc(cc1)Cl)C2(=O))SC
Standard InChI: InChI=1S/C14H14ClN3O4S/c1-9-13(20)18(14(23-2)17-16-9)8-22-12(19)7-21-11-5-3-10(15)4-6-11/h3-6H,7-8H2,1-2H3
Stored Murcko scaffold: N=1N=CN([CH]C1)CO[CH]COc2ccccc2

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.

24815732#31276
17515334#38185
17515648#40657

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.798 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.381; 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 · 24815728