Molecule card · MolClass #39684

17516439

17516439: 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: 17516439Mitochondrial Fusion · compound_name
MolClass ID: 39684
InChIKey: ZUYFYTBCLRZBDF-UHFFFAOYSA-N
Canonical SMILES: N#CCCn2nc(cc2(Nc1ccccc1(NC(=O)C(F)(F)F)))c3ccccc3
Standard InChI: InChI=1S/C20H16F3N5O/c21-20(22,23)19(29)26-16-10-5-4-9-15(16)25-18-13-17(14-7-2-1-3-8-14)27-28(18)12-6-11-24/h1-5,7-10,13,25H,6,12H2,(H,26,29)
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.

22408021#41211
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.763; 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 · 17516439