Molecule card · MolClass #10124
3234952
3234952: 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
- 3234952HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10124
- InChIKey
- ZBJBTPRLYOBPFR-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)CN4C(=O)C(=Nc3cnc(Nc2cccc(c2)OC)nc34)c5cccs5
- Standard InChI
- InChI=1S/C25H21N5O3S/c1-32-18-8-3-6-16(12-18)15-30-23-20(28-22(24(30)31)21-10-5-11-34-21)14-26-25(29-23)27-17-7-4-9-19(13-17)33-2/h3-14H,15H2,1-2H3,(H,26,27,29)
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1Nc3ccccc3)Cc4ccccc4)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.362
- 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 · 3234952