Structure of molecule 10431

Molecule card · MolClass #10431

2147263

2147263: 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
2147263HSP90 PPI Inhibition · compound_name
MolClass ID
10431
InChIKey
SJHIOTBUHIJTRZ-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)Cc3csc(NC(=O)CSc2nnc(Cc1csc(N)n1)n2(C))n3
Standard InChI
InChI=1S/C16H19N7O3S3/c1-3-26-13(25)5-10-7-28-15(19-10)20-12(24)8-29-16-22-21-11(23(16)2)4-9-6-27-14(17)18-9/h6-7H,3-5,8H2,1-2H3,(H2,17,18)(H,19,20,24)
Stored Murcko scaffold
n1nc([nH]c1SC[CH]Nc2nccs2)Cc3ncsc3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
219.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
453.566 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.489
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 · 2147263