Molecule card · MolClass #15734
1975487
1975487: 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
- 15734
- InChIKey
- GWXCWZXHWUQIEV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)Nc2nc(Nc1cccc(c1)[N+](=O)[O-])nc(n2)Cl
- Standard InChI
- InChI=1S/C13H15ClN6O2/c1-13(2,3)19-12-17-10(14)16-11(18-12)15-8-5-4-6-9(7-8)20(21)22/h4-7H,1-3H3,(H2,15,16,17,18,19)
- Stored Murcko scaffold
- n1cnc(nc1)Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.751 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.116
- 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 · 1975487