Structure of molecule 11151

Molecule card · MolClass #11151

565200

565200: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
565200HSP90 PPI Inhibition · compound_name
853342Antifungal Pump Inhibitors · compound_name
853342Mitochondrial Fusion · compound_name
MolClass ID
11151
InChIKey
WDRUXMWBQABAFO-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(C4=C(c1ccccc1N3(C(=O)c2ccco2))C(=S)SS4)
Standard InChI
InChI=1S/C17H13NO2S3/c1-17(2)14-13(16(21)23-22-14)10-6-3-4-7-11(10)18(17)15(19)12-8-5-9-20-12/h3-9H,1-2H3
Stored Murcko scaffold
o1cccc1[CH]N2c3ccccc3C=4[CH]SSC4C2

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
116.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.49 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.634
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.

  • HSP90 PPI Inhibition

    Dataset #9 · 565200

  • Antifungal Pump Inhibitors

    Dataset #18 · 853342

  • Mitochondrial Fusion

    Dataset #19 · 853342