Molecule card · MolClass #18315
2066096
2066096: 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
- 18315
- InChIKey
- HLDOHCNSYZSUNY-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1nc(nc(c1(N))Cl)c2ccccc2
- Standard InChI
- InChI=1S/C12H12ClN3O/c1-2-17-12-9(14)10(13)15-11(16-12)8-6-4-3-5-7-8/h3-7H,2,14H2,1H3
- Stored Murcko scaffold
- n1cccnc1-c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.697 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.047
- 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 · 2066096