Structure of molecule 9990

Molecule card · MolClass #9990

3383442

3383442: 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
3383442HSP90 PPI Inhibition · compound_name
MolClass ID
9990
InChIKey
CEWROLPLHGNJSD-UHFFFAOYSA-N
Canonical SMILES
CCCCN(C)c2nc(c1ccco1)c3COC(C)(C)Cc3(c2(C#N))
Standard InChI
InChI=1S/C20H25N3O2/c1-5-6-9-23(4)19-15(12-21)14-11-20(2,3)25-13-16(14)18(22-19)17-8-7-10-24-17/h7-8,10H,5-6,9,11,13H2,1-4H3
Stored Murcko scaffold
n1ccc2c(c1-c3occc3)COCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
62.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.432 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.94
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 · 3383442