Molecule card · MolClass #51165

17402609

17402609: 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: 17402609Mitochondrial Fusion · compound_name
MolClass ID: 51165
InChIKey: DIWXLDADNWFYOC-UHFFFAOYSA-N
Canonical SMILES: OC(CN(Cc1ccc(cc1)Cl)C(=O)Nc2cccc(c2)C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C18H15ClF6N2O2/c19-13-6-4-11(5-7-13)9-27(10-15(28)18(23,24)25)16(29)26-14-3-1-2-12(8-14)17(20,21)22/h1-8,15,28H,9-10H2,(H,26,29)
Stored Murcko scaffold: [N]([CH]Nc1ccccc1)Cc2ccccc2

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.

17411182#50974
24831417#52550

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.768 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.068; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17402609