Molecule card · MolClass #39746

14741964

14741964: 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: 14741964Mitochondrial Fusion · compound_name
MolClass ID: 39746
InChIKey: DWOXOLJEIWWYBF-VRDXCEGKSA-N
Canonical SMILES: CNC(=O)C(C#N)=C2N(c1ccccc1)C(=O)C(=CC(=O)OC)S2
Standard InChI: InChI=1S/C16H13N3O4S/c1-18-14(21)11(9-17)16-19(10-6-4-3-5-7-10)15(22)12(24-16)8-13(20)23-2/h3-8H,1-2H3,(H,18,21)/b12-8+,16-11-
Stored Murcko scaffold: S1[CH][CH]N([CH]1)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.

14742533#39300
860349#41664
860305#42955

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.797; 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 · 14741964