Molecule card · MolClass #40278

17411352

17411352: 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: 17411352Mitochondrial Fusion · compound_name
MolClass ID: 40278
InChIKey: UNXISIAQYQSSDG-UHFFFAOYSA-N
Canonical SMILES: N=C(COc1ccccc1)NNS(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C14H15N3O3S/c15-14(11-20-12-7-3-1-4-8-12)16-17-21(18,19)13-9-5-2-6-10-13/h1-10,17H,11H2,(H2,15,16)
Stored Murcko scaffold: O(c1ccccc1)C[CH]NNSc2ccccc2

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.

17411275#39528
17411244#41372
17411053#42657

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.306; 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 · 17411352