Structure of molecule 1512

Molecule card · MolClass #1512

Thiamine hydrochloride

Thiamine hydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Thiamine hydrochlorideFlucanozole Synergizer · compound_name
HMDB00235Metabolite Likeness · compound_name
103574063Liver Toxcicity · compound_name
MolClass ID
1512
InChIKey
JZRWCGZRTZMZEH-UHFFFAOYSA-N
Canonical SMILES
Cc2ncc(C[n+]1csc(CCO)c1(C))c(N)n2
Standard InChI
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
Stored Murcko scaffold
n1cncc(c1)C[n+]2cscc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
104.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
265.356 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.379
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Thiamine hydrochloride

  • Ames Categorization

    Dataset #6 · 67-03-8

  • Metabolite Likeness

    Dataset #15 · HMDB00235

  • Liver Toxcicity

    Dataset #17 · 103574063