Molecule card · MolClass #11322
1489837
1489837: 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
- 11322
- InChIKey
- AFHVFONEDJZBCI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)Oc2ccc(C=O)cc2
- Standard InChI
- InChI=1S/C22H26O3/c1-21(2,3)17-11-16(12-18(13-17)22(4,5)6)20(24)25-19-9-7-15(14-23)8-10-19/h7-14H,1-6H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)c2ccccc2
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.
- acetylsalicylic_acid#1240
- Acetylsalicylsalicylic acid#1562
- EUGENYL BENZOATE#2178
- FENAMISAL#2222
- ACETAMINOSALOL#2224
- DIFFRACTIC ACID#2335
- 5003-48-5#2736
- 118-55-8#3240
- 1379435#11252
- 1913313#11320
- 1008886#11324
- 745#19255
- 3358#21763
- 4204#22557
- 4822#23150
- 858691#47761
- 24783774#49763
- BTB 05419#80325
- BTB 05661#80327
- [O-][N+](=O)c1cc(ccc1OC(=O)c1c(F)cccc1F)C(F)(F)F#154245
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.224
- 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 · 1489837