Molecule card · MolClass #9969
3246423
3246423: 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
- 3246423HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9969
- InChIKey
- CAVIJGGXNIURPI-UWVGGRQHSA-N
- Canonical SMILES
- OC(=O)C1CCCCC1C=3c4ccc(O)c(O)c4(OC2=C(O)C(=O)C=CC2=3)
- Standard InChI
- InChI=1S/C20H18O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h5-10,21,23-24H,1-4H2,(H,25,26)/t9-,10-/m0/s1
- Stored Murcko scaffold
- O1c2ccccc2C(=c3ccccc13)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.915
- 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 · 3246423