Molecule card · MolClass #11518
1952211
1952211: 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
- 11518
- InChIKey
- MZSGCDZVRIDXMF-QGZVFWFLSA-N
- Canonical SMILES
- CCC2COCc1ccccc1c3cc(OC)c(cc3(CN2(C)))OC
- Standard InChI
- InChI=1S/C21H27NO3/c1-5-17-14-25-13-15-8-6-7-9-18(15)19-11-21(24-4)20(23-3)10-16(19)12-22(17)2/h6-11,17H,5,12-14H2,1-4H3/t17-/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.
- 1952185#11502
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.835
- 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 · 1952211