Molecule card · MolClass #5754

129286-37-9

129286-37-9: 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

MolClass ID: 5754
InChIKey: HXQNKZPULJYEBD-UHFFFAOYSA-N
Canonical SMILES: Fc5cccc3c5(ccc4c2cccc1cccc(c12)c34)
Standard InChI: InChI=1S/C20H11F/c21-18-9-3-7-14-13(18)10-11-16-15-6-1-4-12-5-2-8-17(19(12)15)20(14)16/h1-11H
Stored Murcko scaffold: c1ccc2c(c1)ccc3-c4cccc5cccc(c54)-c23

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.573; 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.

Toxicity Benchmark
Dataset #5 · 129286-37-9