Molecule card · MolClass #10917
662022
662022: 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
- 662022HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10917
- InChIKey
- PPRJPZNDBSKQJT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCOC(=O)c3c(N)n(CC1CCCO1)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C21H26N4O3/c1-13(2)9-11-28-21(26)17-18-20(24-16-8-4-3-7-15(16)23-18)25(19(17)22)12-14-6-5-10-27-14/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1ccn3CC4OCCC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 92.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.405
- 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 · 662022