Molecule card · MolClass #4522

113600-17-2

113600-17-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4522
InChIKey: HEGJVGOXYJDSJY-UHFFFAOYSA-N
Canonical SMILES: Fc1cccc2cc3c5cccc4cccc(c3(cc12))c45
Standard InChI: InChI=1S/C20H11F/c21-19-9-3-6-13-10-17-14-7-1-4-12-5-2-8-15(20(12)14)18(17)11-16(13)19/h1-11H
Stored Murcko scaffold: c1ccc2cc3-c4cccc5cccc(-c3cc2c1)c54

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 · 113600-17-2
Ames Categorization
Dataset #6 · 113600-17-2