Molecule card · MolClass #10012
3241866
3241866: 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
- 3241866HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10012
- InChIKey
- NUKDLVFRVXPFCP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc2ccc3OC1(CCCCC1)CC(=O)c3(c2))NCc4ccccn4
- Standard InChI
- InChI=1S/C22H24N2O4/c25-19-13-22(9-3-1-4-10-22)28-20-8-7-17(12-18(19)20)27-15-21(26)24-14-16-6-2-5-11-23-16/h2,5-8,11-12H,1,3-4,9-10,13-15H2,(H,24,26)
- Stored Murcko scaffold
- n1ccccc1CN[CH]COc2ccc3OC4(C[CH]c3c2)CCCCC4
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
- 4
- 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
- 77.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.89
- 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 · 3241866