Molecule card · MolClass #10922

661517

661517: 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: 661517HSP90 PPI Inhibition · compound_name
MolClass ID: 10922
InChIKey: XGZBNKCIQQIWER-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc3nc(nc(c1ccccc1)c3(c2))N4CCC(CC4)C(O)=O
Standard InChI: InChI=1S/C21H21N3O2/c1-14-7-8-18-17(13-14)19(15-5-3-2-4-6-15)23-21(22-18)24-11-9-16(10-12-24)20(25)26/h2-8,13,16H,9-12H2,1H3,(H,25,26)
Stored Murcko scaffold: n1c(nc(-c2ccccc2)c3ccccc13)N4CCCCC4

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.

14726163#51850
14720984#51918

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.523; 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 · 661517