Molecule card · MolClass #1310

Benfotiamine

Benfotiamine: 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: BenfotiamineFlucanozole Synergizer · compound_name
MolClass ID: 1310
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Canonical SMILES: Cc2ncc(CN(C=O)C(C)=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)c(N)n2
Standard InChI: InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-
Stored Murcko scaffold: n1cncc(c1)C[N]C=CS[CH]c2ccccc2

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.

Cc1ncc(CN(C=O)C(C)=C(CCOP(O)(O)=O)SC(=O)c2ccccc2)c(N)n1#155345

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.376; 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 · Benfotiamine