Molecule card · MolClass #11109
646647
646647: 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
- 646647HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11109
- InChIKey
- KPLDGBRMQQHKJO-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C(Nc2ccc3OCOc3(c2))C(=O)NC4CCCCC4
- Standard InChI
- InChI=1S/C24H30N2O6/c1-28-20-11-15(12-21(29-2)23(20)30-3)22(24(27)26-16-7-5-4-6-8-16)25-17-9-10-18-19(13-17)32-14-31-18/h9-13,16,22,25H,4-8,14H2,1-3H3,(H,26,27)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)NC([CH]NC3CCCCC3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.477
- 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 · 646647