Molecule card · MolClass #9987
3244513
3244513: 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
- 3244513HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9987
- InChIKey
- OAPZIXMZNKSXFU-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c1ccc(cc1)C3CC(=O)Nc2cc(OC)c(cc23)OC
- Standard InChI
- InChI=1S/C21H26N2O3/c1-5-23(6-2)15-9-7-14(8-10-15)16-12-21(24)22-18-13-20(26-4)19(25-3)11-17(16)18/h7-11,13,16H,5-6,12H2,1-4H3,(H,22,24)
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3N[CH]C2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.059
- 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 · 3244513