Molecule card · MolClass #10904

662430

662430: 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: 662430HSP90 PPI Inhibition · compound_name
MolClass ID: 10904
InChIKey: JCMMJJBPFDUQAR-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(NC(=O)CSc2nnc(c1ccccn1)n2(N))c(c3)OC
Standard InChI: InChI=1S/C17H18N6O3S/c1-25-11-6-7-12(14(9-11)26-2)20-15(24)10-27-17-22-21-16(23(17)18)13-5-3-4-8-19-13/h3-9H,10,18H2,1-2H3,(H,20,24)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2ccccc2)-c3ncccc3

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.

1264902#10531
663006#10896
662890#10899
662316#10911

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.257; 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 · 662430