Molecule card · MolClass #46858

4241766

4241766: 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: 4241766Mitochondrial Fusion · compound_name
MolClass ID: 46858
InChIKey: HXWGXXGLHJADCQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c1CCN(C)Cc1sc2(NC(=O)C(F)(OC)C(F)(F)F)
Standard InChI: InChI=1S/C15H18F4N2O4S/c1-4-25-12(22)10-8-5-6-21(2)7-9(8)26-11(10)20-13(23)14(16,24-3)15(17,18)19/h4-7H2,1-3H3,(H,20,23)
Stored Murcko scaffold: s1ccc2c1CNCC2

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.

1274843#15989
856584#27354
24817163#40279

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.751; 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 · 4241766