Molecule card · MolClass #10708

767400

767400: 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: 767400HSP90 PPI Inhibition · compound_name
MolClass ID: 10708
InChIKey: IQWVMQYRTWKKIG-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1cc(cc(C(C)C)c1(O))Nc2cccc(O)c2
Standard InChI: InChI=1S/C18H23NO2/c1-11(2)16-9-14(10-17(12(3)4)18(16)21)19-13-6-5-7-15(20)8-13/h5-12,19-21H,1-4H3
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.81; 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 · 767400