Molecule card · MolClass #1240
acetylsalicylic_acid
acetylsalicylic_acid: 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
- Imported compound names
- acetylsalicylic_acidCaco2 Penetration · compound_name
- MolClass ID
- 1240
- InChIKey
- PVFGEDZLQGXFGV-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2ccccc2(C(=O)Oc1ccccc1(C(O)=O))
- Standard InChI
- InChI=1S/C16H12O6/c1-21-15(19)10-6-2-3-7-11(10)16(20)22-13-9-5-4-8-12(13)14(17)18/h2-9H,1H3,(H,17,18)
- 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.
- 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
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.075
- 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.
Caco2 Penetration
Dataset #2 · acetylsalicylic_acid