Molecule card · MolClass #2029

Ticarcillin sodium

Ticarcillin sodium: 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: Ticarcillin sodiumFlucanozole Synergizer · compound_name
MolClass ID: 2029
InChIKey: OHKOGUYZJXTSFX-IRHHVTTKSA-L
Canonical SMILES: CC3(C)(C(C(=O)[O-])N2C(=O)C(NC(=O)C(C(=O)[O-])c1ccsc1)C2S3)
Standard InChI: InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7?,8-,9+,12-/m1/s1
Stored Murcko scaffold: s1ccc(c1)C[CH]NC2[CH]N3CCSC32

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.

856016#35972
[Na+].[Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)C(C([O-])=O)c1cscc1)C2=O#155163

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.159; 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 · Ticarcillin sodium