Molecule card · MolClass #10284
2962539
2962539: 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
- 2962539HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10284
- InChIKey
- JUQKGIKRKGDJLN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)NC(=O)NC2(c1ccc(OC(C)C(O)=O)c(c1)OC)
- Standard InChI
- InChI=1S/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,15H,5H2,1-4H3,(H,21,22)(H2,19,20,24)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CN[CH]N2
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.
- LOPAC 01068#751
- 1920105#13448
- 1938290#18412
- 46500569#28885
- 4257179#32501
- 14728256#41422
- 14746069#48791
- 4263509#52030
- CCCCOC(=O)C1C(NC(=O)NC=1C)c1ccc(OCC)cc1#152331
- CC1NC(=O)NC(c2ccc(Cl)cc2)C=1C(=O)OCC(F)(F)F#152339
- CC(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC(F)(F)F#152385
- CCOC(=O)C1C(NC(=S)NC=1C)c1cccc(Cl)c1#153373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.701
- 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 · 2962539