Molecule card · MolClass #1765

Aztreonam

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: AztreonamFlucanozole Synergizer · compound_name
103220466Liver Toxcicity · compound_name
MolClass ID: 1765
InChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-N
Canonical SMILES: CC2C(NC(=O)C(=NOC(C)(C)C(=O)O)c1csc(N)n1)C(=O)N2S(=O)(=O)O
Standard InChI: InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
Stored Murcko scaffold: n1cscc1[CH][CH]NC2[CH][N]C2

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.

87638-04-8#4741
CC1C(NC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)C(=O)N1S(O)(=O)=O#155437

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 238.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.261; 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 · Aztreonam
Liver Toxcicity
Dataset #17 · 103220466