Molecule card · MolClass #11225
6529
6529: 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
- 6529HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11225
- InChIKey
- BOSMZFBHAYFUBJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)OP(=O)(Oc2ccc(C)cc2)Oc3ccc(C)cc3
- Standard InChI
- InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
- Stored Murcko scaffold
- O(c1ccccc1)P(Oc2ccccc2)Oc3ccccc3
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.
- 26444-49-5#3347
- 1330-78-5#4843
- 115-86-6#5009
- 25155-23-1#5568
- 101-02-0#5802
- 28108-99-8#6060
- 64532-97-4#6186
- 56803-37-3#7014
- 563-04-2#7410
- 78-30-8#8258
- 1330-78-5#8822
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.372
- 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 · 6529