Molecule card · MolClass #4313
163275-67-0
163275-67-0: 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
- 4313
- InChIKey
- SVLCSORBWPAQML-UHFFFAOYSA-N
- Canonical SMILES
- Fc2cccc3ccc1ncccc1c23
- Standard InChI
- InChI=1S/C13H8FN/c14-11-5-1-3-9-6-7-12-10(13(9)11)4-2-8-15-12/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.
- 163275-66-9#3265
- 36193-75-6#3367
- 163275-65-8#4327
- 163275-68-1#4533
- 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
- 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 · 163275-67-0