Structure of molecule 25844

Molecule card · MolClass #25844

858497

858497: 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
858497Antifungal Pump Inhibitors · compound_name
858497Mitochondrial Fusion · compound_name
MolClass ID
25844
InChIKey
VKWDKDAWFFPNDD-UHFFFAOYSA-N
Canonical SMILES
N#CN=C1SCCS1
Standard InChI
InChI=1S/C4H4N2S2/c5-3-6-4-7-1-2-8-4/h1-2H2
Stored Murcko scaffold
S1[CH]SCC1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
86.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
144.22 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.765
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 · 858497

  • Mitochondrial Fusion

    Dataset #19 · 858497