Structure of molecule 9791

Molecule card · MolClass #9791

6604025

6604025: 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
6604025HSP90 PPI Inhibition · compound_name
MolClass ID
9791
InChIKey
LMDBIYXDSSGXSI-CQSZACIVSA-N
Canonical SMILES
N#CC(Cc1ccc(O)c(O)c1)C(=O)N3CCc2ccccc23
Standard InChI
InChI=1S/C18H16N2O3/c19-11-14(9-12-5-6-16(21)17(22)10-12)18(23)20-8-7-13-3-1-2-4-15(13)20/h1-6,10,14,21-22H,7-9H2/t14-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)CC[CH]N2c3ccccc3CC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
84.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.332 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.584
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 · 6604025