Molecule card · MolClass #10237
2999347
2999347: 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
- 2999347HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10237
- InChIKey
- WCQJJOIGIVFMKQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)c1ccco1)C(=O)Nc2nc(cs2)c3ccccn3
- Standard InChI
- InChI=1S/C16H14N4O3S/c1-10(18-15(22)13-6-4-8-23-13)14(21)20-16-19-12(9-24-16)11-5-2-3-7-17-11/h2-10H,1H3,(H,18,22)(H,19,20,21)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]CN[CH]c3occc3
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
- 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
- 125.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.064
- 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 · 2999347