Structure of molecule 25845

Molecule card · MolClass #25845

856775

856775: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
856775Antifungal Pump Inhibitors · compound_name
MolClass ID
25845
InChIKey
WCKBIEKABXQWKU-XQRVVYSFSA-N
Canonical SMILES
CC(=O)N=C1N=C(SC)SS1
Standard InChI
InChI=1S/C5H6N2OS3/c1-3(8)6-4-7-5(9-2)11-10-4/h1-2H3/b6-4-
Stored Murcko scaffold
N=1[CH]SSC1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
117.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
206.312 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.96
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 856775