Molecule card · MolClass #1275
amoxicillin
amoxicillin: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
5 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- amoxicillinCaco2 Penetration · compound_nameAmoxicillinFlucanozole Synergizer · compound_name124971193Liver Toxcicity · compound_name855939Antifungal Pump Inhibitors · compound_name855939Mitochondrial Fusion · compound_name
- MolClass ID
- 1275
- InChIKey
- LSQZJLSUYDQPKJ-NJBDSQKTSA-N
- Canonical SMILES
- CC3(C)(C(C(O)=O)N2C(=O)C(NC(=O)C(N)c1ccc(O)cc1)C2S3)
- Standard InChI
- InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
- Stored Murcko scaffold
- S1CCN2[CH]C(N[CH]Cc3ccccc3)C12
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.
- Bacampicillin hydrochloride#1681
- Ampicillin trihydrate#1711
- Metampicillin sodium salt#1714
- Benzylpenicillin sodium#1948
- Pivampicillin#2010
- 63358-49-6#4160
- 113-98-4#6454
- 7177-48-2#6574
- 7177-48-2#8469
- 103730364#25165
- 103165163#25460
- 11533065#35853
- Carbenicillin#81592
- [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)Cc1ccccc1)C2=O#155105
- CC(C)(C)C(=O)OCOC(=O)C1N2C(SC1(C)C)C(NC(=O)C(N)c1ccccc1)C2=O#155146
- CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(O)=O#155355
- Cl.CCOC(=O)OC(C)OC(=O)C1N2C(SC1(C)C)C(NC(=O)C(N)c1ccccc1)C2=O#155379
- O.O.O.CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(O)=O#155398
- [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)C(N=C)c1ccccc1)C2=O#155401
- CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+]#155747
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.028
- 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 · amoxicillin
Flucanozole Synergizer
Dataset #3 · Amoxicillin
Liver Toxcicity
Dataset #17 · 124971193
Antifungal Pump Inhibitors
Dataset #18 · 855939
Mitochondrial Fusion
Dataset #19 · 855939