Molecule card · MolClass #11030

651488

651488: 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: 651488HSP90 PPI Inhibition · compound_name
MolClass ID: 11030
InChIKey: NXTHRGWVVHSRTM-UHFFFAOYSA-N
Canonical SMILES: CCCOc3ccccc3(CN2C(=O)Oc1ccc(C)cc12)
Standard InChI: InChI=1S/C18H19NO3/c1-3-10-21-16-7-5-4-6-14(16)12-19-15-11-13(2)8-9-17(15)22-18(19)20/h4-9,11H,3,10,12H2,1-2H3
Stored Murcko scaffold: O1[CH]N(c2ccccc12)Cc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.976; 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 · 651488