Structure of molecule 10472

Molecule card · MolClass #10472

2051211

2051211: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
2051211HSP90 PPI Inhibition · compound_name
MolClass ID
10472
InChIKey
OFDGTKZSUYFKKW-UHFFFAOYSA-N
Canonical SMILES
CCN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nnc(o3)C4CC4
Standard InChI
InChI=1S/C21H22N4O4S/c1-2-25(14-15-6-4-3-5-7-15)30(27,28)18-12-10-16(11-13-18)19(26)22-21-24-23-20(29-21)17-8-9-17/h3-7,10-13,17H,2,8-9,14H2,1H3,(H,22,24,26)
Stored Murcko scaffold
n1nc(oc1N[CH]c2ccc(SNCc3ccccc3)cc2)C4CC4

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
7
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
113.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
426.491 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.065
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 · 2051211