Molecule card · MolClass #10418
2155767
2155767: 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
- 2155767HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10418
- InChIKey
- QLYKLKUIQSZOLX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)CSc2nnc(o2)c3ccco3
- Standard InChI
- InChI=1S/C12H10N4O4S/c1-7-5-9(16-20-7)13-10(17)6-21-12-15-14-11(19-12)8-3-2-4-18-8/h2-5H,6H2,1H3,(H,13,16,17)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]Nc2nocc2)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.1
- 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 · 2155767