Molecule card · MolClass #16537
1909419
1909419: 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
- 16537
- InChIKey
- QKROYJDAACJEID-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(c(cc1Cl)Cl)n3nnnc3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C14H9Cl3N4O/c1-22-13-7-12(10(16)6-11(13)17)21-14(18-19-20-21)8-2-4-9(15)5-3-8/h2-7H,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(n1)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.607 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.971
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1909419