Molecule card · MolClass #7537

132-98-9

132-98-9: 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

MolClass ID: 7537
InChIKey: BPLBGHOLXOTWMN-MBNYWOFBSA-N
Canonical SMILES: CC3(C)(C(C(=O)O)N2C(=O)C(NC(=O)COc1ccccc1)C2S3)
Standard InChI: InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/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.

Phenethicillin potassium salt#1366
Benzathine benzylpenicillin#1947
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.362; 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.

Ames Categorization
Dataset #6 · 132-98-9