Molecule card · MolClass #41745

24826918

24826918: 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: 24826918Mitochondrial Fusion · compound_name
MolClass ID: 41745
InChIKey: MPRXNEJHFZVNDZ-UHFFFAOYSA-N
Canonical SMILES: CN2C(CCC(=O)OCC(=O)NCC(F)(F)F)=NC(=O)c1ccccc12
Standard InChI: InChI=1S/C16H16F3N3O4/c1-22-11-5-3-2-4-10(11)15(25)21-12(22)6-7-14(24)26-8-13(23)20-9-16(17,18)19/h2-5H,6-9H2,1H3,(H,20,23)
Stored Murcko scaffold: N1=CNc2ccccc2[CH]1

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.

24830750#46916
24830760#48806

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.519; 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 · 24826918