Structure of molecule 9944

Molecule card · MolClass #9944

5295102

5295102: 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
5295102HSP90 PPI Inhibition · compound_name
MolClass ID
9944
InChIKey
FGBHPVNQNRCPBP-UHFFFAOYSA-N
Canonical SMILES
Cc2ccc3=NC(c1c(C)ccs1)N4NC(C)=CC4(=c3(c2))
Standard InChI
InChI=1S/C17H17N3S/c1-10-4-5-14-13(8-10)15-9-12(3)19-20(15)17(18-14)16-11(2)6-7-21-16/h4-9,17,19H,1-3H3
Stored Murcko scaffold
N1=c2ccccc2=C3C=CNN3C1c4sccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
55.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.388
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 · 5295102