Molecule card · MolClass #9929
5307626
5307626: 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
- 5307626HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9929
- InChIKey
- PUGNHXAHVMTKMA-UHFFFAOYSA-N
- Canonical SMILES
- O=C5c1ccccc1C(Nc2ccc3OCOc3(c2))N5(Cc4ccco4)
- Standard InChI
- InChI=1S/C20H16N2O4/c23-20-16-6-2-1-5-15(16)19(22(20)11-14-4-3-9-24-14)21-13-7-8-17-18(10-13)26-12-25-17/h1-10,19,21H,11-12H2
- Stored Murcko scaffold
- o1cccc1CN2[CH]c3ccccc3C2Nc4ccc5OCOc5c4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.851
- 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 · 5307626