Molecule card · MolClass #10309
2921316
2921316: 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
- 2921316HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10309
- InChIKey
- JVOSVRGCJFAYDN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)NCc3ccccn3
- Standard InChI
- InChI=1S/C20H23N3O3/c1-26-18-7-5-16(6-8-18)20(25)23-12-9-15(10-13-23)19(24)22-14-17-4-2-3-11-21-17/h2-8,11,15H,9-10,12-14H2,1H3,(H,22,24)
- Stored Murcko scaffold
- n1ccccc1CN[CH]C2CCN([CH]c3ccccc3)CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.737
- 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 · 2921316