Molecule card · MolClass #10787
666822
666822: 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
- 666822HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10787
- InChIKey
- NXMCBVUXBCIPNV-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)Cc3nc(N)nc(Nc2ccc(C)c(C)c2)n3
- Standard InChI
- InChI=1S/C18H27N7/c1-4-24-7-9-25(10-8-24)12-16-21-17(19)23-18(22-16)20-15-6-5-13(2)14(3)11-15/h5-6,11H,4,7-10,12H2,1-3H3,(H3,19,20,21,22,23)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CN3CCNCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.53
- 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 · 666822