Molecule card · MolClass #6454
113-98-4
113-98-4: 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
- 6454
- InChIKey
- JGSARLDLIJGVTE-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(C(C(=O)O)N2C(=O)C(NC(=O)Cc1ccccc1)C2S3)
- Standard InChI
- InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)
- 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
- 63358-49-6#4160
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.492
- 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 · 113-98-4