Cefoperazone dihydrate

Structure and identifiers

Imported compound names

Cefoperazone dihydrateFlucanozole Synergizer · compound_name

104234266Liver Toxcicity · compound_name

MolClass ID

1657

InChIKey

GCFBRXLSHGKWDP-XCGNWRKASA-N

Canonical SMILES

CCN5CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc1nnnn1(C))CSC23)c4ccc(O)cc4)C(=O)C5(=O)

Standard InChI

InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1

Stored Murcko scaffold

n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]C(N[CH]N4[CH][CH][N]CC4)c5ccccc5)C3SC2

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.

• 1981222#16285
• O.O.CCN1CCN(C(=O)NC(C(=O)NC2C3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O#155363
• [Na+].[O-]C(=O)C1N2C(SCC=1CSc1nnnn1C)C(NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1)C2=O#156394

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

16

CDK 2.12 · 2026-08-19

Hydrogen bond donors

4

CDK 2.12 · 2026-08-19

Rotatable bonds

12

CDK 2.12 · 2026-08-19

Topological polar surface area

270.86 Ų

CDK 2.12 · 2026-08-19

Molecular weight

645.671 g/mol

CDK 2.12 · 2026-08-19

XLogP

-0.379

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Flucanozole Synergizer

  Dataset #3 · Cefoperazone dihydrate

• Liver Toxcicity

  Dataset #17 · 104234266