Molecule card · MolClass #46649

17402911

17402911: 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: 17402911Mitochondrial Fusion · compound_name
MolClass ID: 46649
InChIKey: UQFKNUUKMYSGSY-BQYQJAHWSA-N
Canonical SMILES: CC(=O)C=2C=C(NC(=O)c1cccc(c1)C(F)(F)F)C(=O)OC=2(C=CN(C)C)
Standard InChI: InChI=1S/C19H17F3N2O4/c1-11(25)14-10-15(18(27)28-16(14)7-8-24(2)3)23-17(26)12-5-4-6-13(9-12)19(20,21)22/h4-10H,1-3H3,(H,23,26)/b8-7+
Stored Murcko scaffold: O1C=CC=C([CH]1)N[CH]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.

1907954#17640
24820385#41078
24818428#42622
24824361#43907
24818427#43994
17410502#45189
24818247#45201
24818289#45469
24819401#46912
17410311#46946
24817667#47057
24818246#47642

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.669; 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 · 17402911