Molecule card · MolClass #10776
667344
667344: 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
- 667344HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10776
- InChIKey
- KYWPCPQHYGCBLB-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(Nc3nc(N)nc(CN1CCN(CC1)Cc2ccccc2)n3)
- Standard InChI
- InChI=1S/C22H27N7O/c1-30-19-10-6-5-9-18(19)24-22-26-20(25-21(23)27-22)16-29-13-11-28(12-14-29)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H3,23,24,25,26,27)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CN3CCN(Cc4ccccc4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.858
- 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 · 667344