Molecule card · MolClass #6031
163275-61-4
163275-61-4: 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
- 6031
- InChIKey
- OOQHWHBPBYDOAU-UHFFFAOYSA-N
- Canonical SMILES
- Fc2ccc3ccc1cccnc1c3(c2)
- Standard InChI
- InChI=1S/C13H8FN/c14-11-6-5-9-3-4-10-2-1-7-15-13(10)12(9)8-11/h1-8H
- Stored Murcko scaffold
- n1cccc2ccc3ccccc3c12
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.
- 163275-58-9#2614
- 163275-62-5#3203
- 163275-57-8#5768
- 67410-22-4#6283
- 163275-60-3#6379
- 163275-64-7#6808
- 230-27-3#7192
- 163275-59-0#7286
- 3643-2657#24685
- 24811349#29509
- 49644446#33140
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
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 163275-61-4