Molecule card · MolClass #24539
4872-0220
4872-0220: 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
- Imported compound names
- 4872-0220Compound aggregation · compound_name
- MolClass ID
- 24539
- InChIKey
- YEVIWMHUJZASPT-CSKARUKUSA-N
- Canonical SMILES
- O=[N+]([O-])C(=C(N1CCOCC1)n2cncn2)C(=C(Cl)Cl)Cl
- Standard InChI
- InChI=1S/C10H10Cl3N5O3/c11-7(9(12)13)8(18(19)20)10(17-6-14-5-15-17)16-1-3-21-4-2-16/h5-6H,1-4H2/b10-8+
- Stored Murcko scaffold
- n1cnn(c1)[CH]N2CCOCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.577 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.773
- 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.
Compound aggregation
Dataset #16 · 4872-0220