Molecule card · MolClass #11528
1952230
1952230: 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
- 11528
- InChIKey
- IBJSKRGTZGOAKW-LRTDYKAYSA-N
- Canonical SMILES
- C#CCC(NC(=O)OC(C)(C)C)C(=O)OCc1cc(CC(C)O[Si](C)(C)C(C)(C)C)on1
- Standard InChI
- InChI=1S/C23H38N2O6Si/c1-11-12-19(24-21(27)29-22(3,4)5)20(26)28-15-17-14-18(30-25-17)13-16(2)31-32(9,10)23(6,7)8/h1,14,16,19H,12-13,15H2,2-10H3,(H,24,27)/t16?,19-/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
- 1952234#11531
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.644 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.537
- 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 · 1952230