Molecule card · MolClass #11502
1952185
1952185: 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
- 11502
- InChIKey
- CPUMCVXVLMKOCO-CQSZACIVSA-N
- Canonical SMILES
- COc2cc3CN(C)C(C)COCc1ccccc1c3(cc2(OC))
- Standard InChI
- InChI=1S/C20H25NO3/c1-14-12-24-13-15-7-5-6-8-17(15)18-10-20(23-4)19(22-3)9-16(18)11-21(14)2/h5-10,14H,11-13H2,1-4H3/t14-/m1/s1
- Stored Murcko scaffold
- O1Cc2ccccc2-c3ccccc3CNCC1
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.
- 1952211#11518
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.477
- 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 · 1952185