Molecule card · MolClass #9910
5310231
5310231: 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
- 5310231HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9910
- InChIKey
- HSEDDFBNRBEBND-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2ccc3nnc(c1ccccn1)n3(n2))N4CCN(CC4)c5ccccc5
- Standard InChI
- InChI=1S/C22H21N7OS/c30-21(28-14-12-27(13-15-28)17-6-2-1-3-7-17)16-31-20-10-9-19-24-25-22(29(19)26-20)18-8-4-5-11-23-18/h1-11H,12-16H2
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n3nc(SC[CH]N4CCN(c5ccccc5)CC4)ccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.543
- 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 · 5310231