Molecule card · MolClass #11054
650167
650167: 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
- 650167HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11054
- InChIKey
- NBINAPKEBRORKE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccccc2c3nnn(CC)n3
- Standard InChI
- InChI=1S/C18H19N5O4S/c1-3-23-20-17(19-22-23)15-7-5-6-8-16(15)21-28(25,26)14-11-9-13(10-12-14)18(24)27-4-2/h5-12,21H,3-4H2,1-2H3
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2ccccc2NSc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.753
- 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 · 650167