Molecule card · MolClass #11150
568592
568592: 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
- 568592HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11150
- InChIKey
- ZKJWNSFFVBZYSI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c3nc4nonc4(nc3(c2ccccc2))
- Standard InChI
- InChI=1S/C16H10N4O/c1-3-7-11(8-4-1)13-14(12-9-5-2-6-10-12)18-16-15(17-13)19-21-20-16/h1-10H
- Stored Murcko scaffold
- n1onc2nc(c(nc12)-c3ccccc3)-c4ccccc4
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
- 64.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.404
- 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 · 568592