Structure of molecule 1998

Molecule card · MolClass #1998

Nifurtimox

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

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
NifurtimoxFlucanozole Synergizer · compound_name
103215683Liver Toxcicity · compound_name
MolClass ID
1998
InChIKey
ARFHIAQFJWUCFH-IZZDOVSWSA-N
Canonical SMILES
CC2CS(=O)(=O)CCN2(N=Cc1ccc(o1)[N+](=O)[O-])
Standard InChI
InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+
Stored Murcko scaffold
N(=Cc1occc1)N2CCSCC2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
114.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.294 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.173
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 · Nifurtimox

  • Ames Categorization

    Dataset #6 · 23256-30-6

  • Liver Toxcicity

    Dataset #17 · 103215683