Molecule card · MolClass #10238

2999236

2999236: 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: 2999236HSP90 PPI Inhibition · compound_name
MolClass ID: 10238
InChIKey: WJZZDFIJBSDWAA-NFFXIYMHSA-N
Canonical SMILES: C=CCN3C(=O)C(=Cc1ccc(C)o1)SC3(=C(C#N)C(=O)c2ccccc2)
Standard InChI: InChI=1S/C21H16N2O3S/c1-3-11-23-20(25)18(12-16-10-9-14(2)26-16)27-21(23)17(13-22)19(24)15-7-5-4-6-8-15/h3-10,12H,1,11H2,2H3/b18-12-,21-17?
Stored Murcko scaffold: [N]1[CH]C(SC1=C[CH]c2ccccc2)=Cc3occc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.935; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 2999236