Molecule card · MolClass #1681
Bacampicillin hydrochloride
Bacampicillin hydrochloride: 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
- Bacampicillin hydrochlorideFlucanozole Synergizer · compound_name
- MolClass ID
- 1681
- InChIKey
- PFOLLRNADZZWEX-FFGRCDKISA-N
- Canonical SMILES
- CCOC(=O)OC(C)OC(=O)C3N2C(=O)C(NC(=O)C(N)c1ccccc1)C2SC3(C)(C)
- Standard InChI
- InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/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.
- amoxicillin#1275
- 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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.977
- 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.
Flucanozole Synergizer
Dataset #3 · Bacampicillin hydrochloride