Molecule card · MolClass #43427

14742741

14742741: 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: 14742741Mitochondrial Fusion · compound_name
MolClass ID: 43427
InChIKey: LYTQHMRLXZZAAB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=2Oc3cc(C)cc(O)c3(C(=O)C=2(c1csc(C)n1))
Standard InChI: InChI=1S/C17H15NO5S/c1-4-22-17(21)16-13(10-7-24-9(3)18-10)15(20)14-11(19)5-8(2)6-12(14)23-16/h5-7,19H,4H2,1-3H3
Stored Murcko scaffold: n1cscc1C2=COc3ccccc3[CH]2

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.

1486099#14821
24841155#26291
24835915#29179
3717893#42695
856593#52405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.695; 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 · 14742741