Molecule card · MolClass #10356
2421766
2421766: 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
- 2421766HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10356
- InChIKey
- SYJXSLUBRLRMKP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cc(nc1c2(c(C)nn1(CCC#N)))c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C21H20N4O4/c1-3-27-21(26)15-12-16(14-5-6-17-18(11-14)29-10-9-28-17)23-20-19(15)13(2)24-25(20)8-4-7-22/h5-6,11-12H,3-4,8-10H2,1-2H3
- Stored Murcko scaffold
- n1cc2ccc(nc2[nH]1)-c3ccc4OCCOc4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.001
- 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 · 2421766