Molecule card · MolClass #4160
63358-49-6
63358-49-6: 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
- 4160
- InChIKey
- BHELIUBJHYAEDK-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)CC(N)C(=O)NC(c1ccc(O)cc1)C(=O)NC2C(=O)N3C(C(=O)O)C(C)(C)SC23
- Standard InChI
- InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)
- 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
- Bacampicillin hydrochloride#1681
- Ampicillin trihydrate#1711
- Metampicillin sodium salt#1714
- Benzylpenicillin sodium#1948
- Pivampicillin#2010
- 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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 216.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 493.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.367
- 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.
Toxicity Benchmark
Dataset #5 · 63358-49-6