Molecule card · MolClass #11577
2020850
2020850: 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
- 11577
- InChIKey
- YCJZAZZMIJRBIR-QUCCMNQESA-N
- Canonical SMILES
- COC(CN(C)C(=O)C2=CC(CC(OCc1ccc(CO)cc1)O2)C(C)C)OC
- Standard InChI
- InChI=1S/C22H33NO6/c1-15(2)18-10-19(22(25)23(3)12-21(26-4)27-5)29-20(11-18)28-14-17-8-6-16(13-24)7-9-17/h6-10,15,18,20-21,24H,11-14H2,1-5H3/t18-,20+/m1/s1
- Stored Murcko scaffold
- O1C=CCCC1OCc2ccccc2
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.
- 49640610#26544
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.909
- 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 · 2020850