Molecule card · MolClass #1297

Carbenoxolone disodium salt

Carbenoxolone disodium 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: Carbenoxolone disodium saltFlucanozole Synergizer · compound_name
MolClass ID: 1297
InChIKey: OBZHEBDUNPOCJG-WBXJDKIVSA-L
Canonical SMILES: CC5(C)(C(CCC4(C)(C5(CCC2(C)(C4(C(=O)C=C1C3CC(C)(CCC3(C)(CCC12(C)))C(=O)[O-])))))OC(=O)CCC(=O)[O-])
Standard InChI: InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
Stored Murcko scaffold: C=1[CH]C2C(CCC3CCCCC32)C4C1C5CCCCC5CC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.742 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.893; 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 · Carbenoxolone disodium salt