Molecule card · MolClass #10586
990849
990849: 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
- 990849HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10586
- InChIKey
- FXKYZLLCTZOZEG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3ncc(c1ccccc1)n3(c2ccccc2))NCc4ccco4
- Standard InChI
- InChI=1S/C22H19N3O2S/c26-21(23-14-19-12-7-13-27-19)16-28-22-24-15-20(17-8-3-1-4-9-17)25(22)18-10-5-2-6-11-18/h1-13,15H,14,16H2,(H,23,26)
- Stored Murcko scaffold
- n1cc(-c2ccccc2)n(c1SC[CH]NCc3occc3)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.851
- 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 · 990849