Molecule card · MolClass #10146

3234439

3234439: 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: 3234439HSP90 PPI Inhibition · compound_name
MolClass ID: 10146
InChIKey: BUAZWNCFWAZJLD-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)c3nc2ccccc2c(n3)N(C)Cc4ccco4
Standard InChI: InChI=1S/C21H19N3O2/c1-24(14-17-9-6-12-26-17)21-18-10-3-4-11-19(18)22-20(23-21)15-7-5-8-16(13-15)25-2/h3-13H,14H2,1-2H3
Stored Murcko scaffold: n1c(nc(NCc2occc2)c3ccccc13)-c4ccccc4

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.

3234907#10125
3232606#10213
22415467#49888

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.372; 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 · 3234439