1337

Structure and identifiers

MolClass ID

16241

InChIKey

LQOLIRLGBULYKD-JKIFEVAISA-N

Canonical SMILES

Cc4onc(c1ccccc1Cl)c4(C(=O)NC2C(=O)N3C(C(=O)O)C(C)(C)SC23)

Standard InChI

InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1

Stored Murcko scaffold

n1occ([CH]NC2[CH]N3CCSC32)c1-c4ccccc4

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.

• Cloxacillin sodium salt#1767
• Dicloxacillin sodium salt#1768
• Flucloxacillin sodium#1969
• OXACILLIN SODIUM#2228
• CLOXACILLIN SODIUM#2339
• 103510783#25328
• 103192796#25395
• 24782965#40362
• [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1c(F)cccc1Cl)C2=O#155118
• [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1ccccc1Cl)C2=O#155438
• O.[Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl)C2=O#155439
• Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]#155761
• Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]#155789

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

5

CDK 2.12 · 2026-08-19

Topological polar surface area

138.04 Ų

CDK 2.12 · 2026-08-19

Molecular weight

435.883 g/mol

CDK 2.12 · 2026-08-19

XLogP

2.366

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Auto-fluorescence Prediction

  Dataset #13 · 1337