Molecule card · MolClass #11108
646652
646652: 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
- 646652HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11108
- InChIKey
- BGOSATMJICJGCY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(c3nnnn3(Cc2ccc(F)cc2))N4CCN(CC4)c5ccc(cc5)OC
- Standard InChI
- InChI=1S/C27H29FN6O2/c1-35-24-11-5-21(6-12-24)26(27-29-30-31-34(27)19-20-3-7-22(28)8-4-20)33-17-15-32(16-18-33)23-9-13-25(36-2)14-10-23/h3-14,26H,15-19H2,1-2H3
- Stored Murcko scaffold
- n1nc(n(n1)Cc2ccccc2)C(c3ccccc3)N4CCN(c5ccccc5)CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.178
- 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 · 646652