Molecule card · MolClass #10213

3232606

3232606: 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: 3232606HSP90 PPI Inhibition · compound_name
MolClass ID: 10213
InChIKey: NKMNZYCGWXXHRS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1c3nc2ccccc2c(n3)N(C)Cc4ccco4
Standard InChI: InChI=1S/C21H19N3O/c1-15-8-3-4-10-17(15)20-22-19-12-6-5-11-18(19)21(23-20)24(2)14-16-9-7-13-25-16/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
3234439#10146
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.894; 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 · 3232606