Molecule card · MolClass #1723

Imipenem

Imipenem: 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: ImipenemFlucanozole Synergizer · compound_name
MolClass ID: 1723
InChIKey: ZSKVGTPCRGIANV-ZXFLCMHBSA-N
Canonical SMILES: CC(O)C2C(=O)N1C2(CC(=C1(C(=O)O))SCCNC=N)
Standard InChI: InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1
Stored Murcko scaffold: C1=CCC2N1[CH]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.

CC(O)C1C2CC(SCCNC=N)=C(N2C1=O)C(O)=O#155411

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.193; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Imipenem