Structure of molecule 10420

Molecule card · MolClass #10420

2155680

2155680: 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
2155680HSP90 PPI Inhibition · compound_name
MolClass ID
10420
InChIKey
PBFBIRXVBJCHBB-UHFFFAOYSA-N
Canonical SMILES
Cc3nnc(NC(=O)c1ccc(cc1)S(=O)(=O)N(C)Cc2ccccc2)o3
Standard InChI
InChI=1S/C18H18N4O4S/c1-13-20-21-18(26-13)19-17(23)15-8-10-16(11-9-15)27(24,25)22(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,21,23)
Stored Murcko scaffold
n1nc(oc1)N[CH]c2ccc(SNCc3ccccc3)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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
113.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
386.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.436
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 · 2155680