Structure of molecule 26434

Molecule card · MolClass #26434

3714857

3714857: 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
3714857Antifungal Pump Inhibitors · compound_name
3714857Mitochondrial Fusion · compound_name
MolClass ID
26434
InChIKey
VAGXEILWHSXRFT-IBWGPUADSA-N
Canonical SMILES
CN=C2N(N=Cc1ccc(O)cc1(O))C(C)=CS2
Standard InChI
InChI=1S/C12H13N3O2S/c1-8-7-18-12(13-2)15(8)14-6-9-3-4-10(16)5-11(9)17/h3-7,16-17H,1-2H3/b13-12-,14-6+
Stored Murcko scaffold
N(=Cc1ccccc1)N2[CH]SC=C2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
93.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
263.317 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.564
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 · 3714857

  • Mitochondrial Fusion

    Dataset #19 · 3714857