Molecule card · MolClass #10823

665826

665826: 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: 665826HSP90 PPI Inhibition · compound_name
MolClass ID: 10823
InChIKey: LIQJUSTWLWJXCU-UHFFFAOYSA-N
Canonical SMILES: CCCn3nc(NC(=O)c1cccs1)c2cc4cc(ccc4(nc23))OC
Standard InChI: InChI=1S/C19H18N4O2S/c1-3-8-23-18-14(11-12-10-13(25-2)6-7-15(12)20-18)17(22-23)21-19(24)16-5-4-9-26-16/h4-7,9-11H,3,8H2,1-2H3,(H,21,22,24)
Stored Murcko scaffold: n1[nH]c2nc3ccccc3cc2c1N[CH]c4sccc4

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.

665522#10831
665435#10833

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 97.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.838; 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 · 665826