Molecule card · MolClass #10049
3239711
3239711: 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
- 3239711HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10049
- InChIKey
- GQAIPLQSFXPSBO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccn1)c3ccc4nc(c2ccco2)c(nc4(c3))c5ccco5
- Standard InChI
- InChI=1S/C23H16N4O3/c28-23(25-14-16-5-1-2-10-24-16)15-8-9-17-18(13-15)27-22(20-7-4-12-30-20)21(26-17)19-6-3-11-29-19/h1-13H,14H2,(H,25,28)
- Stored Murcko scaffold
- n1ccccc1CN[CH]c2ccc3nc(-c4occc4)c(nc3c2)-c5occc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.372
- 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 · 3239711