Molecule card · MolClass #4327

163275-65-8

163275-65-8: 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: 4327
InChIKey: QLVVFCDIRRCTND-UHFFFAOYSA-N
Canonical SMILES: Fc2cnc3ccc1ccccc1c3(c2)
Standard InChI: InChI=1S/C13H8FN/c14-10-7-12-11-4-2-1-3-9(11)5-6-13(12)15-8-10/h1-8H
Stored Murcko scaffold: n1cccc2c1ccc3ccccc32

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: 1; 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: 12.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 197.208 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.552; 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 · 163275-65-8