Molecule card · MolClass #10070

3238214

3238214: 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: 3238214HSP90 PPI Inhibition · compound_name
MolClass ID: 10070
InChIKey: NDVOXAWNJXIRLQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)NCc2ccc3OCOc3(c2)
Standard InChI: InChI=1S/C17H17NO4/c1-2-20-17(19)13-4-6-14(7-5-13)18-10-12-3-8-15-16(9-12)22-11-21-15/h3-9,18H,2,10-11H2,1H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)CNc3ccccc3

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.

755962#10718
17512285#50502

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 56.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.226; 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 · 3238214