Molecule card · MolClass #9848
5533044
5533044: 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
- 5533044HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9848
- InChIKey
- VWTYCDIMSOFKFH-RAXLEYEMSA-N
- Canonical SMILES
- O=C3Oc1ccccc1C(=O)C3(=CNCc2ccccn2)
- Standard InChI
- InChI=1S/C16H12N2O3/c19-15-12-6-1-2-7-14(12)21-16(20)13(15)10-17-9-11-5-3-4-8-18-11/h1-8,10,17H,9H2/b13-10-
- Stored Murcko scaffold
- n1ccccc1CNC=C2[CH]Oc3ccccc3[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.669
- 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 · 5533044