Molecule card · MolClass #9241

Ticarcillin

Ticarcillin: 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: TicarcillinBlood Brain Barrier · compound_name
MolClass ID: 9241
InChIKey: DHXMSZODZSWDDM-RGNHYFCHSA-N
Canonical SMILES: CC3(C)([C-](C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c1ccsc1)C2S3)
Standard InChI: InChI=1S/C15H15N2O6S2/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/h3-5,7-8,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/q-1/t7-,8+,12-/m1/s1
Stored Murcko scaffold: s1ccc(c1)C[CH]NC2[CH]N3[CH-]CSC32

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.677; 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.

Blood Brain Barrier
Dataset #7 · Ticarcillin