Molecule card · MolClass #2011

Pivmecillinam hydrochloride

Pivmecillinam hydrochloride: 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: Pivmecillinam hydrochlorideFlucanozole Synergizer · compound_name
MolClass ID: 2011
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Canonical SMILES: CC(C)(C)C(=O)OCOC(=O)C3N2C(=O)C(N=CN1CCCCCC1)C2SC3(C)(C)
Standard InChI: InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1
Stored Murcko scaffold: N(=CN1CCCCCC1)C2[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.

56463167#27857
Cl.CC(C)(C)C(=O)OCOC(=O)C1N2C(SC1(C)C)C(N=CN1CCCCCC1)C2=O#155147

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.671; 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 · Pivmecillinam hydrochloride