Molecule card · MolClass #11198
97662
97662: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 97662HSP90 PPI Inhibition · compound_name22405504Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 11198
- InChIKey
- ZYKCETVKVRJFGD-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2C(=O)c4nccc3cc(OC)c(OC)c(c2(cc1(OC)))c34
- Standard InChI
- InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3
- Stored Murcko scaffold
- n1ccc2cccc3c4ccccc4cc1c23
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.
- 15444-20-9#3913
- 15562-42-2#4226
- 70403-81-5#5973
- 22405470#40134
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.989
- 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 · 97662
Antifungal Pump Inhibitors
Dataset #18 · 22405504