Molecule card · MolClass #10966
656056
656056: 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
- 656056HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10966
- InChIKey
- RHVUWIIHNZIAMU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc2OCOc2(c1))C3CCCN(C3)c5nc4ccccc4s5
- Standard InChI
- InChI=1S/C20H19N3O3S/c24-19(21-14-7-8-16-17(10-14)26-12-25-16)13-4-3-9-23(11-13)20-22-15-5-1-2-6-18(15)27-20/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,21,24)
- Stored Murcko scaffold
- n1c2ccccc2sc1N3CCCC([CH]Nc4ccc5OCOc5c4)C3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.021
- 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 · 656056