Molecule card · MolClass #11099

647115

647115: 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: 647115HSP90 PPI Inhibition · compound_name
MolClass ID: 11099
InChIKey: ZTYPEBFIDVXIEU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CC=1C(=O)Oc2cc(ccc2(C=1(C)))N(CC)CC
Standard InChI: InChI=1S/C18H23NO4/c1-5-19(6-2)13-8-9-14-12(4)15(11-17(20)22-7-3)18(21)23-16(14)10-13/h8-10H,5-7,11H2,1-4H3
Stored Murcko scaffold: O1[CH]C=Cc2ccccc12

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.347; 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 · 647115