Molecule card · MolClass #11117
645700
645700: 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
- 645700HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11117
- InChIKey
- XKLSLQRIDUZKNN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3cc(NC(=O)c1ccco1)c(cc3(NC(=O)Cc2cccc(c2)OC))OCC
- Standard InChI
- InChI=1S/C24H26N2O6/c1-4-30-21-15-19(26-24(28)20-10-7-11-32-20)22(31-5-2)14-18(21)25-23(27)13-16-8-6-9-17(12-16)29-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,25,27)(H,26,28)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccc(cc2)N[CH]Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.067
- 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 · 645700