Structure of molecule 26476

Molecule card · MolClass #26476

4259443

4259443: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
4259443Antifungal Pump Inhibitors · compound_name
4259443Mitochondrial Fusion · compound_name
MolClass ID
26476
InChIKey
WJOWAWSKAUYOOO-UHFFFAOYSA-N
Canonical SMILES
CC1=CSC2=NC(=O)C(=NN12)c3ccccc3
Standard InChI
InChI=1S/C12H9N3OS/c1-8-7-17-12-13-11(16)10(14-15(8)12)9-5-3-2-4-6-9/h2-7H,1H3
Stored Murcko scaffold
N=1[CH]C(=NN2C=CSC12)c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
70.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
243.286 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.93
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 · 4259443

  • Mitochondrial Fusion

    Dataset #19 · 4259443