Molecule card · MolClass #6642
162022-93-7
162022-93-7: 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
- 6642
- InChIKey
- LQRSVUXVKGXYBM-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2cnnc(c2(cn1))Cl
- Standard InChI
- InChI=1S/C7H4ClN3/c8-7-6-4-9-2-1-5(6)3-10-11-7/h1-4H
- Stored Murcko scaffold
- n1ncc2ccncc2c1
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.
- 253-53-2#2713
- 162022-91-5#2975
- 162022-92-6#4885
- 162022-90-4#4898
- 162022-89-1#4995
- 162022-88-0#7290
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 38.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 165.58 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.665
- 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 · 162022-93-7