Molecule card · MolClass #10871
663945
663945: 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
- 663945HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10871
- InChIKey
- NRVYOMDZKFIHNC-UHFFFAOYSA-N
- Canonical SMILES
- Nc5c(C(=O)NCc1ccc2OCOc2(c1))c3nc6ccccc6(nc3n5(CCCN4CCOCC4))
- Standard InChI
- InChI=1S/C26H28N6O4/c27-24-22(26(33)28-15-17-6-7-20-21(14-17)36-16-35-20)23-25(30-19-5-2-1-4-18(19)29-23)32(24)9-3-8-31-10-12-34-13-11-31/h1-2,4-7,14H,3,8-13,15-16,27H2,(H,28,33)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1c([CH]NCc4ccc5OCOc5c4)cn3CCCN6CCOCC6
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.673
- 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 · 663945