Molecule card · MolClass #46912

24819401

24819401: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24819401Mitochondrial Fusion · compound_name
MolClass ID: 46912
InChIKey: XNFKJUVCQMUGFF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=2C=C(NC(=O)c1ccc(C)cc1)C(=O)OC=2C(F)(F)F
Standard InChI: InChI=1S/C17H14F3NO5/c1-3-25-15(23)11-8-12(16(24)26-13(11)17(18,19)20)21-14(22)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,21,22)
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
17402911#46649
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: 81.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.792; 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 · 24819401