Molecule card · MolClass #2970
253-73-6
253-73-6: 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
- 2970
- InChIKey
- GIVUQTUKKWDKHE-UHFFFAOYSA-N
- Canonical SMILES
- c1cnc2cnncc2(c1)
- Standard InChI
- InChI=1S/C7H5N3/c1-2-6-4-9-10-5-7(6)8-3-1/h1-5H
- 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.
- 56525-92-9#4490
- 23590-58-1#5215
- 56525-94-1#5467
- 20970-16-5#5859
- 23590-59-2#6636
- 23590-73-0#7037
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
- 131.135 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.043
- 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 · 253-73-6