Structure of molecule 28471

Molecule card · MolClass #28471

24830854

24830854: 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
24830854Antifungal Pump Inhibitors · compound_name
24830854Mitochondrial Fusion · compound_name
MolClass ID
28471
InChIKey
WTLDHAQMWBFEFJ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)SN=C2C(C)=CC(=O)C=C2(C)
Standard InChI
InChI=1S/C15H15NO2S/c1-10-8-12(17)9-11(2)15(10)16-19-14-6-4-13(18-3)5-7-14/h4-9H,1-3H3
Stored Murcko scaffold
N(Sc1ccccc1)=C2C=C[CH]C=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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
63.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
273.352 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.691
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 · 24830854

  • Mitochondrial Fusion

    Dataset #19 · 24830854