Molecule card · MolClass #9836

6602580

6602580: 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: 6602580HSP90 PPI Inhibition · compound_name
MolClass ID: 9836
InChIKey: KIIUABFUEQEGKK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2CCN(CC2)C(c3cc(ccc3(OC))OC)c5nnnn5(Cc4ccco4)
Standard InChI: InChI=1S/C26H30N6O4/c1-33-20-8-6-19(7-9-20)30-12-14-31(15-13-30)25(23-17-21(34-2)10-11-24(23)35-3)26-27-28-29-32(26)18-22-5-4-16-36-22/h4-11,16-17,25H,12-15,18H2,1-3H3
Stored Murcko scaffold: n1nc(n(n1)Cc2occc2)C(c3ccccc3)N4CCN(c5ccccc5)CC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.629; 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 · 6602580