Molecule card · MolClass #23150
4822
4822: 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
- 23150
- InChIKey
- PTCNGRBWQCYOSG-BMRADRMJSA-N
- Canonical SMILES
- C=CCN(CC(=O)OCC)C(=O)C(C)=Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=N)N
- Standard InChI
- InChI=1S/C25H27N3O5/c1-4-14-28(16-22(29)32-5-2)24(30)17(3)15-18-6-8-20(9-7-18)25(31)33-21-12-10-19(11-13-21)23(26)27/h4,6-13,15H,1,5,14,16H2,2-3H3,(H3,26,27)/b17-15+
- 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
- 1489837#11322
- 1008886#11324
- 745#19255
- 3358#21763
- 4204#22557
- 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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.875
- 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.
Thrombin Molecule Binding
Dataset #14 · 4822