Molecule card · MolClass #5859
20970-16-5
20970-16-5: 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
- 5859
- InChIKey
- CPKPLXUDQINNSC-UHFFFAOYSA-N
- Canonical SMILES
- NNc2nncc1ncccc12
- Standard InChI
- InChI=1S/C7H7N5/c8-11-7-5-2-1-3-9-6(5)4-10-12-7/h1-4H,8H2,(H,11,12)
- Stored Murcko scaffold
- n1ncc2cccnc2c1
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.
- 253-73-6#2970
- 56525-92-9#4490
- 23590-58-1#5215
- 56525-94-1#5467
- 23590-59-2#6636
- 23590-73-0#7037
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 161.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.475
- 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 · 20970-16-5