Structure of molecule 9775

Molecule card · MolClass #9775

9604989

9604989: 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
9604989HSP90 PPI Inhibition · compound_name
MolClass ID
9775
InChIKey
BGULJNMSWJQIEK-NJHHXWHYSA-J
Canonical SMILES
COc3cc(ccc3(NN=C1C=Cc2c(cc(c(N)c2(C1(=O)))S(=O)(=O)[O-])S(=O)(=O)[O-]))c6ccc(NN=C4C=Cc5c(cc(c(N)c5(C4(=O)))S(=O)(=O)[O-])S(=O)(=O)[O-])c(c6)OC
Standard InChI
InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-21+,40-22+
Stored Murcko scaffold
N(Nc1ccc(cc1)-c2ccc(cc2)NN=C3C=Cc4ccccc4[CH]3)=C5C=Cc6ccccc6[CH]5

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
20
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
415.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
900.851 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.19
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 · 9604989