Molecule card · MolClass #9807
11972609
11972609: 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
- 11972609HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9807
- InChIKey
- JMYRQFURESEJJS-DCXPXDSUSA-N
- Canonical SMILES
- CC(=O)C4C5C1COC(O1)C(=O)C5(C3C=Cc2ccccc2N34)
- Standard InChI
- InChI=1S/C18H17NO4/c1-9(20)16-15-13-8-22-18(23-13)17(21)14(15)12-7-6-10-4-2-3-5-11(10)19(12)16/h2-7,12-16,18H,8H2,1H3/t12-,13+,14-,15+,16+,18-/m0/s1
- Stored Murcko scaffold
- O1CC2OC1[CH]C3C4C=Cc5ccccc5N4CC23
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.34
- 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 · 11972609