Molecule card · MolClass #41211

22408021

22408021: 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: 22408021Mitochondrial Fusion · compound_name
MolClass ID: 41211
InChIKey: XDSCYCIUBNXBHV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3cc(Nc2ccccc2(NC(=O)C(F)(F)F))n(CCC#N)n3
Standard InChI: InChI=1S/C21H18F3N5O2/c1-31-15-9-7-14(8-10-15)18-13-19(29(28-18)12-4-11-25)26-16-5-2-3-6-17(16)27-20(30)21(22,23)24/h2-3,5-10,13,26H,4,12H2,1H3,(H,27,30)
Stored Murcko scaffold: n1[nH]c(cc1-c2ccccc2)Nc3ccccc3

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.

17516439#39684
22403563#42024

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.678; 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 · 22408021