Molecule card · MolClass #10808

666162

666162: 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: 666162HSP90 PPI Inhibition · compound_name
MolClass ID: 10808
InChIKey: QYQBEBDQFITWNP-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)N4CN3C(=O)CC(c2ccc(C)o2)C(C#N)=C3SC4
Standard InChI: InChI=1S/C20H19N3O2S/c1-13-4-3-5-15(8-13)22-11-23-19(24)9-16(18-7-6-14(2)25-18)17(10-21)20(23)26-12-22/h3-8,16H,9,11-12H2,1-2H3
Stored Murcko scaffold: o1cccc1C2C=C3SCN(c4ccccc4)CN3[CH]C2

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.

14743266#29378
864785#36113

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.673; 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 · 666162