Structure of molecule 9766

Molecule card · MolClass #9766

6605050

6605050: 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
6605050HSP90 PPI Inhibition · compound_name
MolClass ID
9766
InChIKey
UWSYIAWCLXDEIK-UDNHBNEUSA-N
Canonical SMILES
CC(C)CC(CC(=O)NC(CCC(O)=O)CC(O)=O)NC(=O)C2CCCCC2(NC(=O)CC(NC(=O)CC(CO)NC(=O)C1CCCCC1(N))C(C)C)
Standard InChI
InChI=1S/C37H64N6O10/c1-21(2)15-24(16-31(45)39-23(18-35(50)51)13-14-34(48)49)40-37(53)27-10-6-8-12-29(27)42-33(47)19-30(22(3)4)43-32(46)17-25(20-44)41-36(52)26-9-5-7-11-28(26)38/h21-30,44H,5-20,38H2,1-4H3,(H,39,45)(H,40,53)(H,41,52)(H,42,47)(H,43,46)(H,48,49)(H,50,51)/t23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
Stored Murcko scaffold
[CH](NCC[CH]NC1CCCCC1)CCN[CH]C2CCCCC2

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
16
CDK 2.12 · 2026-08-19
Hydrogen bond donors
9
CDK 2.12 · 2026-08-19
Rotatable bonds
27
CDK 2.12 · 2026-08-19
Topological polar surface area
266.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
752.94 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.435
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 · 6605050