Structure of molecule 29259

Molecule card · MolClass #29259

4255474

4255474: 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
4255474Antifungal Pump Inhibitors · compound_name
4255474Mitochondrial Fusion · compound_name
MolClass ID
29259
InChIKey
DBBBOOUCKWUTLA-YRNVUSSQSA-N
Canonical SMILES
CCOC(O)=CC2=Nc1ccccc1SC2(=O)
Standard InChI
InChI=1S/C12H11NO3S/c1-2-16-11(14)7-9-12(15)17-10-6-4-3-5-8(10)13-9/h3-7,14H,2H2,1H3/b11-7+
Stored Murcko scaffold
N1=C[CH]Sc2ccccc12

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
84.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
249.287 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.186
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 · 4255474

  • Mitochondrial Fusion

    Dataset #19 · 4255474