Structure of molecule 10469

Molecule card · MolClass #10469

2051278

2051278: 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
2051278HSP90 PPI Inhibition · compound_name
MolClass ID
10469
InChIKey
AAZKZTDKDUVMLT-UHFFFAOYSA-N
Canonical SMILES
Cc3nnc(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCCCCC2)o3
Standard InChI
InChI=1S/C16H20N4O4S/c1-12-18-19-16(24-12)17-15(21)13-6-8-14(9-7-13)25(22,23)20-10-4-2-3-5-11-20/h6-9H,2-5,10-11H2,1H3,(H,17,19,21)
Stored Murcko scaffold
n1nc(oc1)N[CH]c2ccc(SN3CCCCCC3)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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
113.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
364.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.948
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 · 2051278