103510783

Structure and identifiers

Imported compound names

103510783Liver Toxcicity · compound_name

MolClass ID

25328

InChIKey

UIOFUWFRIANQPC-JKIFEVAISA-N

Canonical SMILES

Cc1onc(c1C(=O)NC2C(=O)N3C(C(=O)O)C(C)(C)SC23)c4c(F)cccc4Cl

Standard InChI

InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/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
• 1337#16241
• 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

453.874 g/mol

CDK 2.12 · 2026-08-19

XLogP

3.197

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Liver Toxcicity

  Dataset #17 · 103510783