Molecule card · MolClass #10408

2210679

2210679: 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: 2210679HSP90 PPI Inhibition · compound_name
MolClass ID: 10408
InChIKey: GUOPMMJQELJQJM-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(C)c1n2nnnc2S(=O)(=O)Cc3ccccc3Cl
Standard InChI: InChI=1S/C16H15ClN4O2S/c1-11-6-5-7-12(2)15(11)21-16(18-19-20-21)24(22,23)10-13-8-3-4-9-14(13)17/h3-9H,10H2,1-2H3
Stored Murcko scaffold: n1nc(SCc2ccccc2)n(n1)-c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.826; 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 · 2210679