Molecule card · MolClass #10949
659090
659090: 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
- 659090HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10949
- InChIKey
- XLCNLMGLUGYIJN-UHFFFAOYSA-N
- Canonical SMILES
- Nc4c(C(=O)NCCN1CCOCC1)c2nc5ccccc5(nc2n4(CCc3ccccc3))
- Standard InChI
- InChI=1S/C25H28N6O2/c26-23-21(25(32)27-11-13-30-14-16-33-17-15-30)22-24(29-20-9-5-4-8-19(20)28-22)31(23)12-10-18-6-2-1-3-7-18/h1-9H,10-17,26H2,(H,27,32)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1c([CH]NCCN4CCOCC4)cn3CCc5ccccc5
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.
- 659087#10951
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
- 98.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.984
- 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 · 659090