Molecule card · MolClass #45868

22413236

22413236: 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: 22413236Mitochondrial Fusion · compound_name
MolClass ID: 45868
InChIKey: SUFXJBNUNOXVJT-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(nn2(CC(=O)NCc1ccco1))C(F)F
Standard InChI: InChI=1S/C12H13F2N3O2/c1-8-5-10(12(13)14)16-17(8)7-11(18)15-6-9-3-2-4-19-9/h2-5,12H,6-7H2,1H3,(H,15,18)
Stored Murcko scaffold: n1cccn1C[CH]NCc2occc2

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.

24781464#37247
17412037#37511
24793966#38666
17507154#39948
17508354#41081
17408760#41082
24802639#47826

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 269.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.97; 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 · 22413236