Molecule card · MolClass #10139

3234586

3234586: 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: 3234586HSP90 PPI Inhibition · compound_name
MolClass ID: 10139
InChIKey: RWAZSUHHJMXJSR-UHFFFAOYSA-N
Canonical SMILES: Cn2cc(c1ccccc12)C4=Nc3cnc(nc3N(CCC#N)C4(=O))Oc5ccccc5
Standard InChI: InChI=1S/C24H18N6O2/c1-29-15-18(17-10-5-6-11-20(17)29)21-23(31)30(13-7-12-25)22-19(27-21)14-26-24(28-22)32-16-8-3-2-4-9-16/h2-6,8-11,14-15H,7,13H2,1H3
Stored Murcko scaffold: n1cc2nc(cnc2nc1Oc3ccccc3)-c4c[nH]c5ccccc54

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.

3235205#10118
3233015#10519

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 96.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.055; 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 · 3234586