Molecule card · MolClass #10573

1090235

1090235: 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: 1090235HSP90 PPI Inhibition · compound_name
MolClass ID: 10573
InChIKey: IZESQGYTPLJGEB-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(Nc3nc(N)nc(CN1CCc2ccccc2(C1))n3)
Standard InChI: InChI=1S/C20H22N6O/c1-27-17-9-5-4-8-16(17)22-20-24-18(23-19(21)25-20)13-26-11-10-14-6-2-3-7-15(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.

1090229#10574
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 1090235