Molecule card · MolClass #11236

3234495

3234495: 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: 3234495HSP90 PPI Inhibition · compound_name
MolClass ID: 11236
InChIKey: LLAMMEOPJZSJEG-UHFFFAOYSA-N
Canonical SMILES: COCCN2C(=O)C(=Nc1cnc(nc12)Oc3ccccc3)c4cccs4
Standard InChI: InChI=1S/C19H16N4O3S/c1-25-10-9-23-17-14(21-16(18(23)24)15-8-5-11-27-15)12-20-19(22-17)26-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3
Stored Murcko scaffold: n1cc2nc(cnc2nc1Oc3ccccc3)-c4sccc4

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.

3235500#10142
3232765#11230

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.901; 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 · 3234495