Molecule card · MolClass #9842
5771347
5771347: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 5771347HSP90 PPI Inhibition · compound_name4243583Mitochondrial Fusion · compound_name
- MolClass ID
- 9842
- InChIKey
- PBKANRDRZYZADH-BQYQJAHWSA-N
- Canonical SMILES
- O=C2CC(C=Cc1ccco1)=Nc3ccccc3(N2)
- Standard InChI
- InChI=1S/C15H12N2O2/c18-15-10-11(7-8-12-4-3-9-19-12)16-13-5-1-2-6-14(13)17-15/h1-9H,10H2,(H,17,18)/b8-7+
- Stored Murcko scaffold
- N=1c2ccccc2N[CH]CC1C=Cc3occc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.064
- 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 · 5771347
Mitochondrial Fusion
Dataset #19 · 4243583