Structure of molecule 9852

Molecule card · MolClass #9852

5473997

5473997: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
5473997HSP90 PPI Inhibition · compound_name
MolClass ID
9852
InChIKey
SNLUQQRVRKIXKE-LSDHQDQOSA-N
Canonical SMILES
O=C4C=Cc1ccccc1C4(=NNc3cccc2cc(ccc23)S(O)(=O)=O)
Standard InChI
InChI=1S/C20H14N2O4S/c23-19-11-8-13-4-1-2-6-17(13)20(19)22-21-18-7-3-5-14-12-15(27(24,25)26)9-10-16(14)18/h1-12,21H,(H,24,25,26)/b22-20+
Stored Murcko scaffold
N(Nc1cccc2ccccc21)=C3[CH]C=Cc4ccccc34

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
104.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
378.403 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.923
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 · 5473997