Structure of molecule 9902

Molecule card · MolClass #9902

5310709

5310709: 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
5310709HSP90 PPI Inhibition · compound_name
MolClass ID
9902
InChIKey
MFUSNNJCYYXSIS-ZZEZOPTASA-N
Canonical SMILES
OC(c1ccc(cc1)Cl)=C4C(=O)C(=O)N(CCCn2ccnc2)C4(c3cccnc3)
Standard InChI
InChI=1S/C22H19ClN4O3/c23-17-6-4-15(5-7-17)20(28)18-19(16-3-1-8-24-13-16)27(22(30)21(18)29)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,19,28H,2,10-11H2/b20-18-
Stored Murcko scaffold
n1cccc(c1)C2C([CH][CH]N2CCCn3cncc3)=Cc4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
88.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
422.865 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.805
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 · 5310709