Molecule card · MolClass #10603

949795

949795: 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: 949795HSP90 PPI Inhibition · compound_name
MolClass ID: 10603
InChIKey: CUDKABQRBQEVFQ-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)c2nc(C#N)c(o2)N3CCCCCC3
Standard InChI: InChI=1S/C18H21N3O2/c1-2-22-15-9-7-14(8-10-15)17-20-16(13-19)18(23-17)21-11-5-3-4-6-12-21/h7-10H,2-6,11-12H2,1H3
Stored Murcko scaffold: n1cc(oc1-c2ccccc2)N3CCCCCC3

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.

892243#10626
892112#10628

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: 311.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.233; 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 · 949795