Structure of molecule 9853

Molecule card · MolClass #9853

5473985

5473985: 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
5473985HSP90 PPI Inhibition · compound_name
MolClass ID
9853
InChIKey
LSKFFDKNNICPIQ-ODLFYWEKSA-N
Canonical SMILES
Nc2c(cc(c3C=CC(=NNc1ccccc1)C(=O)c23)S(O)(=O)=O)S(O)(=O)=O
Standard InChI
InChI=1S/C16H13N3O7S2/c17-15-13(28(24,25)26)8-12(27(21,22)23)10-6-7-11(16(20)14(10)15)19-18-9-4-2-1-3-5-9/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26)/b19-11-
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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
192.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
423.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.721
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 · 5473985