Molecule card · MolClass #3748
191861-18-4
191861-18-4: 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
- 3748
- InChIKey
- OMYJICXWQGYTMH-UHFFFAOYSA-N
- Canonical SMILES
- Fc3cnc2c(ccc1ncc(F)cc12)c3
- Standard InChI
- InChI=1S/C12H6F2N2/c13-8-3-7-1-2-11-10(12(7)16-6-8)4-9(14)5-15-11/h1-6H
- 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.
- 191861-17-3#2529
- 191861-16-2#3958
- 230-46-6#6850
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 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.55
- 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 · 191861-18-4