Molecule card · MolClass #10627

892164

892164: 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: 892164HSP90 PPI Inhibition · compound_name
MolClass ID: 10627
InChIKey: RVXBQNAIAHECGJ-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(CNc1ccc(cc1)N2CCCCC2)
Standard InChI: InChI=1S/C19H24N2O/c1-22-19-8-4-3-7-16(19)15-20-17-9-11-18(12-10-17)21-13-5-2-6-14-21/h3-4,7-12,20H,2,5-6,13-15H2,1H3
Stored Murcko scaffold: c1ccc(cc1)CNc2ccc(cc2)N3CCCCC3

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.

834331#10661
22412645#49925

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.486; 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 · 892164