Molecule card · MolClass #11077

648645

648645: 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: 648645HSP90 PPI Inhibition · compound_name
MolClass ID: 11077
InChIKey: GMNZZFOHRVUORQ-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccccc1c2nc(no2)c3ccc(C)nc3(OC)
Standard InChI: InChI=1S/C17H17N3O3/c1-4-22-14-8-6-5-7-12(14)17-19-15(20-23-17)13-10-9-11(2)18-16(13)21-3/h5-10H,4H2,1-3H3
Stored Murcko scaffold: n1cccc(c1)-c2noc(n2)-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.

3-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine#2379
1986355#16436

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: 70.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.148; 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 · 648645