Molecule card · MolClass #10910
662361
662361: 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
- 662361HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10910
- InChIKey
- BNMHIXQQVOUKIS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCNC(=O)c3c(N)n(CC1CCCO1)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C21H27N5O2/c1-13(2)9-10-23-21(27)17-18-20(25-16-8-4-3-7-15(16)24-18)26(19(17)22)12-14-6-5-11-28-14/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3,(H,23,27)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1ccn3CC4OCCC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 95.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.874
- 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 · 662361