Molecule card · MolClass #10574

1090229

1090229: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 1090229HSP90 PPI Inhibition · compound_name
MolClass ID: 10574
InChIKey: CAEQVIGLPQWWJI-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)Nc4nc(N)nc(CN2CCc3ccccc3(C2))n4
Standard InChI: InChI=1S/C20H22N6O/c1-27-17-8-6-16(7-9-17)22-20-24-18(23-19(21)25-20)13-26-11-10-14-4-2-3-5-15(14)12-26/h2-9H,10-13H2,1H3,(H3,21,22,23,24,25)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CN3Cc4ccccc4CC3

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.

1090235#10573
939226#10608

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.061; 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 · 1090229