Molecule card · MolClass #4533
163275-68-1
163275-68-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4533
- InChIKey
- FLSXKOXUGJCABQ-UHFFFAOYSA-N
- Canonical SMILES
- Fc3ccc(F)c2c3(ccc1ncccc12)
- Standard InChI
- InChI=1S/C13H7F2N/c14-10-4-5-11(15)13-8(10)3-6-12-9(13)2-1-7-16-12/h1-7H
- 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.
- 163275-66-9#3265
- 36193-75-6#3367
- 163275-67-0#4313
- 163275-65-8#4327
- 131862-17-4#6150
- 85-02-9#6606
- 49673265#34365
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 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.713
- 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.
Toxicity Benchmark
Dataset #5 · 163275-68-1