Molecule card · MolClass #9953

3583494

3583494: 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: 3583494HSP90 PPI Inhibition · compound_name
MolClass ID: 9953
InChIKey: LKFDEPSBDNIXSM-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)OCc2nc(C#N)c(o2)N3CC(C)CC(C)C3
Standard InChI: InChI=1S/C19H23N3O2/c1-13-5-4-6-16(8-13)23-12-18-21-17(9-20)19(24-18)22-10-14(2)7-15(3)11-22/h4-6,8,14-15H,7,10-12H2,1-3H3
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCCCC3

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.

4103309#9946
714021#10744

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.25; 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 · 3583494