Molecule card · MolClass #2776
87-90-1
87-90-1: 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
- 2776
- InChIKey
- YRIZYWQGELRKNT-UHFFFAOYSA-N
- Canonical SMILES
- O=C1N(C(=O)N(C(=O)N1Cl)Cl)Cl
- Standard InChI
- InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
- 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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 60.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.588
- 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 · 87-90-1
Ames Categorization
Dataset #6 · 87-90-1