Molecule card · MolClass #11357
1913353
1913353: 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
- 11357
- InChIKey
- YLFCZBAYLNPBBI-MHWRWJLKSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)N=Cc2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H13N3O3/c1-11(19)17-14-7-5-13(6-8-14)16-10-12-3-2-4-15(9-12)18(20)21/h2-10H,1H3,(H,17,19)/b16-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)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.
- 29743-15-5#3633
- NOCAS_M182#4302
- 26227-73-6#6483
- 29743-15-5#7815
- 24140-30-5#8089
- 26227-73-6#8470
- 1913210#11264
- 1913227#11267
- 1913208#11268
- 1913228#11270
- 1913209#11291
- 1913206#11299
- 1913214#11360
- 1913147#12442
- 1913760#12502
- 1913765#12506
- 1914814#12628
- 1917288#12972
- 1918933#13275
- 1919111#13297
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.661
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913353