Molecule card · MolClass #10749
712224
712224: 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
- 712224HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10749
- InChIKey
- GKWRLSCSDDSZCN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc3nonc3(NC(=O)CSc1nc2ccccc2(o1))
- Standard InChI
- InChI=1S/C13H11N5O4S/c1-7(19)14-11-12(18-22-17-11)16-10(20)6-23-13-15-8-4-2-3-5-9(8)21-13/h2-5H,6H2,1H3,(H,14,17,19)(H,16,18,20)
- Stored Murcko scaffold
- n1onc(c1)N[CH]CSc2nc3ccccc3o2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.318
- 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 · 712224