Structure of molecule 9799

Molecule card · MolClass #9799

11980904

11980904: 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
11980904HSP90 PPI Inhibition · compound_name
MolClass ID
9799
InChIKey
ZQFGRJWRSLZCSQ-MXVXOLGGSA-N
Canonical SMILES
C=Cc2c(C)c1cc6nc(cc4[nH]c(cc3nc(cc2([nH]1))C(C)=C3(CCC(O)=O))c(CCC(=O)OC)c4(C))C5(C)(C6(=CC=C(C(=O)OC)C5(C(=O)OC)))
Standard InChI
InChI=1S/C41H40N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1
Stored Murcko scaffold
n1c2C=Cc1cc3ccc(cc4nc(cc5ccc(c2)[nH]5)C6=CC=CCC46)[nH]3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
173.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
718.796 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.305
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 · 11980904