Molecule card · MolClass #41390

24818892

24818892: 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: 24818892Mitochondrial Fusion · compound_name
MolClass ID: 41390
InChIKey: SGZWNPAIMZNPEF-UHFFFAOYSA-N
Canonical SMILES: COc1cc2C(=O)NCC(NC(=O)C(F)(F)F)c2(cc1(OC))
Standard InChI: InChI=1S/C13H13F3N2O4/c1-21-9-3-6-7(4-10(9)22-2)11(19)17-5-8(6)18-12(20)13(14,15)16/h3-4,8H,5H2,1-2H3,(H,17,19)(H,18,20)
Stored Murcko scaffold: c1ccc2c(c1)[CH]NCC2

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.

14740318#29252
4250748#36749
22412376#36968
858684#38310
17511028#40862
7967394#42122
17507414#46164

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.249 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.979; 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 · 24818892