Molecule card · MolClass #1366

Phenethicillin potassium salt

Phenethicillin potassium salt: 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: Phenethicillin potassium saltFlucanozole Synergizer · compound_name
MolClass ID: 1366
InChIKey: NONJJLVGHLVQQM-JHXYUMNGSA-M
Canonical SMILES: CC(Oc1ccccc1)C(=O)NC2C(=O)N3C(C(=O)[O-])C(C)(C)SC23
Standard InChI: InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9?,11-,12+,15-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)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.

Benzathine benzylpenicillin#1947
132-98-9#7537
24807912#31915
[K+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)C(C)Oc1ccccc1)C2=O#155179
CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-].[K+]#155792

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 124.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.407; 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 · Phenethicillin potassium salt