Structure of molecule 9773

Molecule card · MolClass #9773

9604988

9604988: 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
9604988HSP90 PPI Inhibition · compound_name
MolClass ID
9773
InChIKey
LIRUWPZKVZZTHC-DBMXBCQFSA-J
Canonical SMILES
Cc3cc(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(C)c6
Standard InChI
InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)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/b39-23+,40-24+
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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
397.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
868.852 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.812
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 · 9604988