Molecule card · MolClass #6556
161697-02-5
161697-02-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 6556
- InChIKey
- KBQXIXLXZLYHJJ-UHFFFAOYSA-N
- Canonical SMILES
- CNc1ccc2ncc(nc2(c1(C)))c3ccccc3
- Standard InChI
- InChI=1S/C16H15N3/c1-11-13(17-2)8-9-14-16(11)19-15(10-18-14)12-6-4-3-5-7-12/h3-10,17H,1-2H3
- Stored Murcko scaffold
- n1cc(nc2ccccc12)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.863
- 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 · 161697-02-5
Ames Categorization
Dataset #6 · 161697-02-5