Molecule card · MolClass #10154
3234305
3234305: 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
- 3234305HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10154
- InChIKey
- YAGIZEPEBTXABQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C(=Nc1cnc(nc1N3(c2ccccc2))N4CCOCC4)c5cccs5
- Standard InChI
- InChI=1S/C20H17N5O2S/c26-19-17(16-7-4-12-28-16)22-15-13-21-20(24-8-10-27-11-9-24)23-18(15)25(19)14-5-2-1-3-6-14/h1-7,12-13H,8-11H2
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1N3CCOCC3)c4ccccc4)c5sccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.105
- 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 · 3234305