Molecule card · MolClass #10336

2831589

2831589: 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: 2831589HSP90 PPI Inhibition · compound_name
MolClass ID: 10336
InChIKey: JZWDBAFLFRXWBE-OUKQBFOZSA-N
Canonical SMILES: CN3C=CC=CC3(=C2C(=O)N(C1CCCCC1)C(=S)S2)
Standard InChI: InChI=1S/C15H18N2OS2/c1-16-10-6-5-9-12(16)13-14(18)17(15(19)20-13)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3/b13-12+
Stored Murcko scaffold: S1[CH]N([CH]C1=C2C=CC=CN2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.806; 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 · 2831589