Molecule card · MolClass #9847
5538639
5538639: 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
- 5538639HSP90 PPI Inhibition · compound_name3716710Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9847
- InChIKey
- YFBGAYXNOMDEKN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cc2cc(ccc2(o1))C=3C(=O)c4c(O)cc(O)cc4(OC=3(C(=O)OCC))
- Standard InChI
- InChI=1S/C23H18O9/c1-3-29-22(27)17-8-12-7-11(5-6-15(12)31-17)18-20(26)19-14(25)9-13(24)10-16(19)32-21(18)23(28)30-4-2/h5-10,24-25H,3-4H2,1-2H3
- Stored Murcko scaffold
- o1ccc2cc(ccc12)C3=COc4ccccc4[CH]3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.512
- 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 · 5538639
Antifungal Pump Inhibitors
Dataset #18 · 3716710