Molecule card · MolClass #10268
2983680
2983680: 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
- 2983680HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10268
- InChIKey
- KXIOCPFOQDRJBQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)Cc4nc(N)nc(Nc2ccc(cc2)Oc3ccccc3)n4
- Standard InChI
- InChI=1S/C23H27N7O3/c1-2-32-23(31)30-14-12-29(13-15-30)16-20-26-21(24)28-22(27-20)25-17-8-10-19(11-9-17)33-18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H3,24,25,26,27,28)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccc(Oc3ccccc3)cc2)CN4CC[N]CC4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.097
- 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 · 2983680