Molecule card · MolClass #11053

650223

650223: 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: 650223HSP90 PPI Inhibition · compound_name
MolClass ID: 11053
InChIKey: NTSCFCYHALGDOJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c2cc3OCOc3(cc2(NC(=O)CCc1ccccc1))
Standard InChI: InChI=1S/C18H17NO4/c1-12(20)14-9-16-17(23-11-22-16)10-15(14)19-18(21)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,19,21)
Stored Murcko scaffold: O1c2ccc(cc2OC1)N[CH]CCc3ccccc3

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.

No other molecules currently have this stored scaffold.

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: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.769; 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 · 650223