Molecule card · MolClass #10282
2963508
2963508: 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
- 2963508HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10282
- InChIKey
- YYDPYCVTMNIQCM-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)c3oc(COc2ccc(cc2Cl)Cl)nc3(C#N)
- Standard InChI
- InChI=1S/C17H17Cl2N3O3/c1-10-7-22(8-11(2)24-10)17-14(6-20)21-16(25-17)9-23-15-4-3-12(18)5-13(15)19/h3-5,10-11H,7-9H2,1-2H3
- Stored Murcko scaffold
- n1cc(oc1COc2ccccc2)N3CCOCC3
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.
- 663888#10872
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.119
- 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 · 2963508