Molecule card · MolClass #10520
1295396
1295396: 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
- 1295396HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10520
- InChIKey
- JGCXJHULOCOVIC-UHFFFAOYSA-N
- Canonical SMILES
- COc3nc(ccc3(c2noc(COc1ccccc1)n2))c4ccccc4
- Standard InChI
- InChI=1S/C21H17N3O3/c1-25-21-17(12-13-18(22-21)15-8-4-2-5-9-15)20-23-19(27-24-20)14-26-16-10-6-3-7-11-16/h2-13H,14H2,1H3
- Stored Murcko scaffold
- n1oc(nc1-c2cnc(cc2)-c3ccccc3)COc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.206
- 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 · 1295396