Structure of molecule 9811

Molecule card · MolClass #9811

11972611

11972611: 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
11972611HSP90 PPI Inhibition · compound_name
MolClass ID
9811
InChIKey
SENZXLJEQCKYHY-IJHJKAFTSA-N
Canonical SMILES
COc6ccc(C(=O)C4C5C1COC(O1)C(=O)C5(C3C=Cc2ccccc2N34))c(c6)OC
Standard InChI
InChI=1S/C25H23NO6/c1-29-14-8-9-15(18(11-14)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)17-10-7-13-5-3-4-6-16(13)26(17)22/h3-11,17,19-22,25H,12H2,1-2H3/t17-,19-,20+,21-,22-,25-/m1/s1
Stored Murcko scaffold
O1CC2OC1[CH]C3C4C=Cc5ccccc5N4C([CH]c6ccccc6)C23

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
74.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
433.454 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.884
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 · 11972611