Molecule card · MolClass #10584
1012529
1012529: 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
- 1012529HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10584
- InChIKey
- LHEPIWXZPHSQBP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(CC)c(C)sc2(NC(=O)c1ccc(o1)Br)
- Standard InChI
- InChI=1S/C15H16BrNO4S/c1-4-9-8(3)22-14(12(9)15(19)20-5-2)17-13(18)10-6-7-11(16)21-10/h6-7H,4-5H2,1-3H3,(H,17,18)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2sccc2
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
- 4
- 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
- 96.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.132
- 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 · 1012529