Molecule card · MolClass #11138

629427

629427: 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: 629427HSP90 PPI Inhibition · compound_name
MolClass ID: 11138
InChIKey: YMJKWKQWOMYDND-UHFFFAOYSA-N
Canonical SMILES: COc1nc(cc(n1)c2ccc(OC)c(c2)OC)c3ccccc3
Standard InChI: InChI=1S/C19H18N2O3/c1-22-17-10-9-14(11-18(17)23-2)16-12-15(20-19(21-16)24-3)13-7-5-4-6-8-13/h4-12H,1-3H3
Stored Murcko scaffold: n1cnc(cc1-c2ccccc2)-c3ccccc3

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.

647103#11100
1915237#12706
1916655#12899
1921358#13551
1252769#13699
24795194#31340
24807393#49389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.992; 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 · 629427