Molecule card · MolClass #10194

3233203

3233203: 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: 3233203HSP90 PPI Inhibition · compound_name
MolClass ID: 10194
InChIKey: XIBHNQNSAQMDCU-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N4CCC1(CCCN(C1)c2ccc(cc2)c3ccccc3)(CC4)
Standard InChI: InChI=1S/C23H28N2O/c1-19(26)24-16-13-23(14-17-24)12-5-15-25(18-23)22-10-8-21(9-11-22)20-6-3-2-4-7-20/h2-4,6-11H,5,12-18H2,1H3
Stored Murcko scaffold: [N]1CCC2(CN(c3ccc(cc3)-c4ccccc4)CCC2)CC1

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.149; 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 · 3233203