Molecule card · MolClass #10121
3235098
3235098: 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
- 3235098HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10121
- InChIKey
- FSZXGAJMNDZPGZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4=Nc2cnc(nc2N(Cc3cccc(c3)OC)C4(=O))N5CCNCC5
- Standard InChI
- InChI=1S/C25H26N6O3/c1-33-19-8-6-18(7-9-19)22-24(32)31(16-17-4-3-5-20(14-17)34-2)23-21(28-22)15-27-25(29-23)30-12-10-26-11-13-30/h3-9,14-15,26H,10-13,16H2,1-2H3
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1N3CCNCC3)Cc4ccccc4)c5ccccc5
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.
- 3233504#10183
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.821
- 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 · 3235098