Molecule card · MolClass #10831

665522

665522: 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: 665522HSP90 PPI Inhibition · compound_name
MolClass ID: 10831
InChIKey: UHPDUCVWPKCZPL-UHFFFAOYSA-N
Canonical SMILES: CCCCn3nc(NC(=O)c1cccs1)c2cc4cc(ccc4(nc23))OC
Standard InChI: InChI=1S/C20H20N4O2S/c1-3-4-9-24-19-15(12-13-11-14(26-2)7-8-16(13)21-19)18(23-24)22-20(25)17-6-5-10-27-17/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,23,25)
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.

665826#10823
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.407; 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 · 665522