Structure of molecule 1974

Molecule card · MolClass #1974

Fursultiamine Hydrochloride

Fursultiamine Hydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Fursultiamine HydrochlorideFlucanozole Synergizer · compound_name
56463148Antifungal Pump Inhibitors · compound_name
MolClass ID
1974
InChIKey
JTLXCMOFVBXEKD-FOWTUZBSSA-N
Canonical SMILES
Cc2ncc(CN(C=O)C(C)=C(CCO)SSCC1CCCO1)c(N)n2
Standard InChI
InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+
Stored Murcko scaffold
n1cncc(c1)C[N]C=CSSCC2OCCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
152.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
398.546 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.292
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 · Fursultiamine Hydrochloride

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463148