Molecule card · MolClass #10559
1242241
1242241: 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
- 1242241HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10559
- InChIKey
- UVQFONZPVFFFCZ-UHFFFAOYSA-N
- Canonical SMILES
- Nn1c(nnc1SCC(=O)Nc2ccc3OCCOc3(c2))c4ccccn4
- Standard InChI
- InChI=1S/C17H16N6O3S/c18-23-16(12-3-1-2-6-19-12)21-22-17(23)27-10-15(24)20-11-4-5-13-14(9-11)26-8-7-25-13/h1-6,9H,7-8,10,18H2,(H,20,24)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccc3OCCOc3c2)-c4ncccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.779
- 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 · 1242241