Molecule card · MolClass #41055

14720820

14720820: 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: 14720820Mitochondrial Fusion · compound_name
MolClass ID: 41055
InChIKey: MDYNKRGMMNIGCM-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)OCCNC1=NS(=O)(=O)c2ccccc12
Standard InChI: InChI=1S/C13H16N2O4S/c1-9(2)13(16)19-8-7-14-12-10-5-3-4-6-11(10)20(17,18)15-12/h3-6,9H,7-8H2,1-2H3,(H,14,15)
Stored Murcko scaffold: n1sc2ccccc2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.665; 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 · 14720820