Molecule card · MolClass #2529

191861-17-3

191861-17-3: 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: 2529
InChIKey: UEXDUNFEZBIYAH-UHFFFAOYSA-N
Canonical SMILES: Fc2cnc3ccc1cccnc1c3(c2)
Standard InChI: InChI=1S/C12H7FN2/c13-9-6-10-11(15-7-9)4-3-8-2-1-5-14-12(8)10/h1-7H
Stored Murcko scaffold: n1cccc2c1ccc3cccnc32

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: 2; 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: 25.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 198.196 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.389; 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 · 191861-17-3