Molecule card · MolClass #10666
829955
829955: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 829955HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10666
- InChIKey
- MKZUFQNXBHOCHV-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c2noc(n2)c3ccco3
- Standard InChI
- InChI=1S/C11H7N3O2/c1-2-6-12-8(4-1)10-13-11(16-14-10)9-5-3-7-15-9/h1-7H
- Stored Murcko scaffold
- n1oc(nc1-c2ncccc2)-c3occc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.641
- 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 · 829955