Molecule card · MolClass #16521
1938012
1938012: 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
- 16521
- InChIKey
- PSKHPGPCXWEARR-RMKNXTFCSA-N
- Canonical SMILES
- O=CC(=CNC1CCC(CN1)Cl)c2nc3cc(ccc3(o2))Cl
- Standard InChI
- InChI=1S/C15H9Cl2N3O2/c16-10-1-3-13-12(5-10)20-15(22-13)9(8-21)6-18-14-4-2-11(17)7-19-14/h1-8H,(H,18,19)/b9-6+
- Stored Murcko scaffold
- n1ccccc1NC=Cc2nc3ccccc3o2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.157 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.766
- 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 · 1938012