Structure of molecule 9960

Molecule card · MolClass #9960

3436420

3436420: 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
3436420HSP90 PPI Inhibition · compound_name
MolClass ID
9960
InChIKey
DHQFJUBYZAXYDN-UHFFFAOYSA-N
Canonical SMILES
COCc3nnc(NC(=O)c1ccc(cc1)S(=O)(=O)N(C)c2ccccc2)o3
Standard InChI
InChI=1S/C18H18N4O5S/c1-22(14-6-4-3-5-7-14)28(24,25)15-10-8-13(9-11-15)17(23)19-18-21-20-16(27-18)12-26-2/h3-11H,12H2,1-2H3,(H,19,21,23)
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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
123.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.426 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.376
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 · 3436420