Molecule card · MolClass #16962
3031933
3031933: 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
- 16962
- InChIKey
- PQNGZFBAOUWXQM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN2C(=O)Oc1cc(ccc12)S(=O)(=O)N(C)CCC#N
- Standard InChI
- InChI=1S/C15H17N3O6S/c1-3-23-14(19)10-18-12-6-5-11(9-13(12)24-15(18)20)25(21,22)17(2)8-4-7-16/h5-6,9H,3-4,8,10H2,1-2H3
- Stored Murcko scaffold
- O1[CH]Nc2ccccc12
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.
- LOPAC 00031#210
- 3118912#15979
- 1181384#16682
- 26661170#30856
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.019
- 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 · 3031933