Molecule card · MolClass #10203

3232888

3232888: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 3232888HSP90 PPI Inhibition · compound_name
MolClass ID: 10203
InChIKey: OTNCAAWQLXFHPO-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)N1CCC3(CC1)(CN(Cc2nccs2)C3)
Standard InChI: InChI=1S/C12H19N3O2S2/c1-19(16,17)15-5-2-12(3-6-15)9-14(10-12)8-11-13-4-7-18-11/h4,7H,2-3,5-6,8-10H2,1H3
Stored Murcko scaffold: n1ccsc1CN2CC3(C2)CCNCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.075; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 3232888