Molecule card · MolClass #11230

3232765

3232765: 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: 3232765HSP90 PPI Inhibition · compound_name
MolClass ID: 11230
InChIKey: VQRKNRSPFPTZQW-UHFFFAOYSA-N
Canonical SMILES: COCCN2C(=O)C(=Nc1cnc(nc12)Oc3cccc(c3)Cl)c4cccs4
Standard InChI: InChI=1S/C19H15ClN4O3S/c1-26-8-7-24-17-14(22-16(18(24)25)15-6-3-9-28-15)11-21-19(23-17)27-13-5-2-4-12(20)10-13/h2-6,9-11H,7-8H2,1H3
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
3234495#11236

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: 414.867 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.523; 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 · 3232765