Molecule card · MolClass #9948

3699557

3699557: 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: 3699557HSP90 PPI Inhibition · compound_name
MolClass ID: 9948
InChIKey: COOSPPWANMTNDV-UHFFFAOYSA-N
Canonical SMILES: CCSCCOC(=O)C4=C(C)NC=1CCCC(=O)C=1C4(C2=COc3ccccc3(C2(=O)))
Standard InChI: InChI=1S/C24H25NO5S/c1-3-31-12-11-29-24(28)20-14(2)25-17-8-6-9-18(26)22(17)21(20)16-13-30-19-10-5-4-7-15(19)23(16)27/h4-5,7,10,13,21,25H,3,6,8-9,11-12H2,1-2H3
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=CNC4=C3[CH]CCC4

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.

CCSCCOC(=O)C1C(C2=COc3ccc(C)cc3C2=O)C2C(=O)CC(C)(C)CC=2NC=1C#151098

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 107 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.739; 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 · 3699557