Structure of molecule 9851

Molecule card · MolClass #9851

5474744

5474744: 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
5474744HSP90 PPI Inhibition · compound_name
MolClass ID
9851
InChIKey
SXRUNMQFAKBSKC-XDJHFCHBSA-N
Canonical SMILES
Nc3ccccc3(NN=C1C(=O)c2c(O)cc(cc2(C=C1S(O)(=O)=O))S(O)(=O)=O)
Standard InChI
InChI=1S/C16H13N3O8S2/c17-10-3-1-2-4-11(10)18-19-15-13(29(25,26)27)6-8-5-9(28(22,23)24)7-12(20)14(8)16(15)21/h1-7,18,20H,17H2,(H,22,23,24)(H,25,26,27)/b19-15+
Stored Murcko scaffold
N(Nc1ccccc1)=C2C=Cc3ccccc3[CH]2

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
213.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
439.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.017
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • HSP90 PPI Inhibition

    Dataset #9 · 5474744