Molecule card · MolClass #1873

Ceftazidime pentahydrate

Ceftazidime pentahydrate: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Ceftazidime pentahydrateFlucanozole Synergizer · compound_name
MolClass ID: 1873
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-N
Canonical SMILES: CC(C)(ON=C(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(C[n+]1ccccc1)CSC23)c4csc(N)n4)C(=O)O
Standard InChI: InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1
Stored Murcko scaffold: n1cscc1[CH][CH]NC2[CH]N3C=C(CSC32)C[n+]4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 244.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.579 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.98; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Ceftazidime pentahydrate