Molecule card · MolClass #10792
666733
666733: 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
- 666733HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10792
- InChIKey
- OCYBHIUJWNPFOQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)Nc4nc(N)nc(CN2CCN(CC2)C(=O)c3ccco3)n4
- Standard InChI
- InChI=1S/C20H22ClN7O2/c1-13-4-5-14(11-15(13)21)23-20-25-17(24-19(22)26-20)12-27-6-8-28(9-7-27)18(29)16-3-2-10-30-16/h2-5,10-11H,6-9,12H2,1H3,(H3,22,23,24,25,26)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CN3CCN([CH]c4occc4)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
- 8
- 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
- 113.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.888 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.287
- 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 · 666733