Molecule card · MolClass #10106
3235512
3235512: 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
- 3235512HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10106
- InChIKey
- OSFGDKNWVPYGBC-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(CNc2ncnc1ccc(cc12)c3ccc(cc3)N(C)C)c(c4)OC
- Standard InChI
- InChI=1S/C25H26N4O2/c1-29(2)20-9-5-17(6-10-20)18-8-12-23-22(13-18)25(28-16-27-23)26-15-19-7-11-21(30-3)14-24(19)31-4/h5-14,16H,15H2,1-4H3,(H,26,27,28)
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c3cc(ccc13)-c4ccccc4
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.
- 3234087#10167
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.147
- 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 · 3235512