Molecule card · MolClass #10496
1585206
1585206: 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
- 1585206HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10496
- InChIKey
- JWBZDJHUHBRAOA-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccc3c(c1)OC(=O)C=2CCCCC=23
- Standard InChI
- InChI=1S/C16H18O3/c1-2-9-18-11-7-8-13-12-5-3-4-6-14(12)16(17)19-15(13)10-11/h7-8,10H,2-6,9H2,1H3
- Stored Murcko scaffold
- O1[CH]C2=C(c3ccccc13)CCCC2
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.
- 1373454#17819
- 4986-1589#24730
- 4264388#37630
- CCCCCCc1cc(O)c2C3CC(C)CCC=3C(=O)Oc2c1#150902
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.631
- 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 · 1585206