Molecule card · MolClass #10916
662039
662039: 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
- 662039HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10916
- InChIKey
- RKKYWZLPQUTGJX-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)NC(=O)c4c(N)n(Cc1ccc2OCOc2(c1))c3nc5ccccc5(nc34)
- Standard InChI
- InChI=1S/C23H23N5O3/c1-3-13(2)25-23(29)19-20-22(27-16-7-5-4-6-15(16)26-20)28(21(19)24)11-14-8-9-17-18(10-14)31-12-30-17/h4-10,13H,3,11-12,24H2,1-2H3,(H,25,29)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1ccn3Cc4ccc5OCOc5c4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.103
- 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 · 662039