Molecule card · MolClass #10316
2890586
2890586: 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
- 2890586HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10316
- InChIKey
- XRTSIORUDZRRLY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc2nsnc12)c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C15H11N3O3S/c19-15(9-4-5-12-13(8-9)21-7-6-20-12)16-10-2-1-3-11-14(10)18-22-17-11/h1-5,8H,6-7H2,(H,16,19)
- Stored Murcko scaffold
- n1snc2c1cccc2N[CH]c3ccc4OCCOc4c3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.532
- 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 · 2890586