Molecule card · MolClass #10816

666000

666000: 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: 666000HSP90 PPI Inhibition · compound_name
MolClass ID: 10816
InChIKey: PEBPKYCXIFSNSV-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)n2c(nnc2SCc3ccc(C#N)cc3)c4ccccn4
Standard InChI: InChI=1S/C22H17N5S/c1-16-5-11-19(12-6-16)27-21(20-4-2-3-13-24-20)25-26-22(27)28-15-18-9-7-17(14-23)8-10-18/h2-13H,15H2,1H3
Stored Murcko scaffold: n1nc(-c2ncccc2)n(c1SCc3ccccc3)-c4ccccc4

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.

1830823#10488
666192#10805

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.066; 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 · 666000