Molecule card · MolClass #7153
2244-21-5
2244-21-5: 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
- 7153
- InChIKey
- LDCVDPZJBPISOC-UHFFFAOYSA-N
- Canonical SMILES
- ON1CN(CN(C1)Cl)Cl
- Standard InChI
- InChI=1S/C3H7Cl2N3O/c4-6-1-7(5)3-8(9)2-6/h9H,1-3H2
- Stored Murcko scaffold
- N1CNCNC1
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.
- 4719-04-4#8718
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 172.013 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.17
- 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 · 2244-21-5
Ames Categorization
Dataset #6 · 2244-21-5