Molecule card · MolClass #10344
2660503
2660503: 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
- 2660503HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10344
- InChIKey
- HSGDQQZUHAZWSR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2ccccn2)c3ccc(cc3)S(=O)(=O)N4CCCCC4
- Standard InChI
- InChI=1S/C20H20N4O3S2/c25-19(23-20-22-18(14-28-20)17-6-2-3-11-21-17)15-7-9-16(10-8-15)29(26,27)24-12-4-1-5-13-24/h2-3,6-11,14H,1,4-5,12-13H2,(H,22,23,25)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]c3ccc(SN4CCCCC4)cc3
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
- 7
- 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
- 128.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.618
- 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 · 2660503