Molecule card · MolClass #16737
1909648
1909648: 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
- 16737
- InChIKey
- HRGAWQNKTLJYOK-LSFURLLWSA-N
- Canonical SMILES
- Cn3nc(c1ccccc1)c(C=Nc2ccc(F)c(c2(F))Cl)c3Cl
- Standard InChI
- InChI=1S/C17H11Cl2F2N3/c1-24-17(19)11(16(23-24)10-5-3-2-4-6-10)9-22-13-8-7-12(20)14(18)15(13)21/h2-9H,1H3/b22-9+
- Stored Murcko scaffold
- N(=Cc1c[nH]nc1-c2ccccc2)c3ccccc3
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.
- 17411251#50963
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.635
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1909648