Molecule card · MolClass #10285
3234136
3234136: 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
- 3234136HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10285
- InChIKey
- UAAMMPIEVGTBAO-UHFFFAOYSA-N
- Canonical SMILES
- COCCN2C(=O)C(=Nc1cnc(nc12)Oc3ccccc3)c4ccc(cc4)OC
- Standard InChI
- InChI=1S/C22H20N4O4/c1-28-13-12-26-20-18(14-23-22(25-20)30-17-6-4-3-5-7-17)24-19(21(26)27)15-8-10-16(29-2)11-9-15/h3-11,14H,12-13H2,1-2H3
- Stored Murcko scaffold
- n1cc2nc(cnc2nc1Oc3ccccc3)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.754
- 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 · 3234136