Structure of molecule 10423

Molecule card · MolClass #10423

2155638

2155638: 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
2155638HSP90 PPI Inhibition · compound_name
MolClass ID
10423
InChIKey
ATCQUPCNWOZYRD-UHFFFAOYSA-N
Canonical SMILES
CCN(c1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nnc(COC)o3
Standard InChI
InChI=1S/C19H20N4O5S/c1-3-23(15-7-5-4-6-8-15)29(25,26)16-11-9-14(10-12-16)18(24)20-19-22-21-17(28-19)13-27-2/h4-12H,3,13H2,1-2H3,(H,20,22,24)
Stored Murcko scaffold
n1nc(oc1)N[CH]c2ccc(SNc3ccccc3)cc2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
123.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
416.453 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.799
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 · 2155638