Molecule card · MolClass #11531
1952234
1952234: 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
- 11531
- InChIKey
- OBQJWBCCDJHLMX-FQNRMIAFSA-N
- Canonical SMILES
- C#CCC(NC(=O)OC(C)(C)C)C(=O)OCc1cc(CC(C)OC(=O)CC[N+](=O)[O-])on1
- Standard InChI
- InChI=1S/C20H27N3O9/c1-6-7-16(21-19(26)31-20(3,4)5)18(25)29-12-14-11-15(32-22-14)10-13(2)30-17(24)8-9-23(27)28/h1,11,13,16H,7-10,12H2,2-5H3,(H,21,26)/t13?,16-/m1/s1
- Stored Murcko scaffold
- n1occc1
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 00686#60
- LOPAC 00329#102
- LOPAC 00363#523
- LOPAC 00599#533
- LOPAC 00383#590
- 1952230#11528
- 2065274#15944
- 26665243#30469
- 24816966#30657
- 24822073#36659
- 17407300#37987
- 17407297#39645
- 4249178#41959
- 851936#47304
- 856422#47461
- Br.Cc1onc(O)c1CC(N)C(O)=O#153759
- Br.NCc1onc(O)c1#153861
- Cl.Cc1onc(NC(=N)NC(N)=N)c1#154808
- Cc1onc(C)c1NC(N)=O#154895
- Cc1noc(N)c1C(N)=S#154973
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.894
- 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 · 1952234