Molecule card · MolClass #42966

24822146

24822146: 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: 24822146Mitochondrial Fusion · compound_name
MolClass ID: 42966
InChIKey: QLTHJHWVOFRJNI-SRZZPIQSSA-N
Canonical SMILES: CCOc3nn(c1ccccc1)c(O)c3(C=Nc2ccc(F)cc2(F))
Standard InChI: InChI=1S/C18H15F2N3O2/c1-2-25-17-14(11-21-16-9-8-12(19)10-15(16)20)18(24)23(22-17)13-6-4-3-5-7-13/h3-11,24H,2H2,1H3/b21-11+
Stored Murcko scaffold: N(=Cc1cnn(c1)-c2ccccc2)c3ccccc3

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.

17385862#33948
17507929#50578

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.506; 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 · 24822146