Molecule card · MolClass #10467
2056597
2056597: 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
- 2056597HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10467
- InChIKey
- KPAJBGDOAXZQTM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CCCCc1sc3(NC(=O)c2ccn(CC)n2)
- Standard InChI
- InChI=1S/C17H21N3O3S/c1-3-20-10-9-12(19-20)15(21)18-16-14(17(22)23-4-2)11-7-5-6-8-13(11)24-16/h9-10H,3-8H2,1-2H3,(H,18,21)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]Nc2sc3c(c2)CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.649
- 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 · 2056597