Molecule card · MolClass #9947

3782904

3782904: 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: 3782904HSP90 PPI Inhibition · compound_name
MolClass ID: 9947
InChIKey: SGYSZZKWPYOXTR-UHFFFAOYSA-N
Canonical SMILES: Cc1ccsc1C3NC(=O)c4c2CCN(C)Cc2sc4(N3)
Standard InChI: InChI=1S/C15H17N3OS2/c1-8-4-6-20-12(8)13-16-14(19)11-9-3-5-18(2)7-10(9)21-15(11)17-13/h4,6,13,17H,3,5,7H2,1-2H3,(H,16,19)
Stored Murcko scaffold: s1cccc1C2N[CH]c3c(sc4c3CCNC4)N2

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.

859184#36170
859345#36404

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.089; 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 · 3782904