Molecule card · MolClass #10369
2328314
2328314: 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
- 2328314HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10369
- InChIKey
- RREBBBMVYHNOHX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n2nnnc2SCCCSc4nc3ccccc3s4
- Standard InChI
- InChI=1S/C17H15N5S3/c1-2-7-13(8-3-1)22-16(19-20-21-22)23-11-6-12-24-17-18-14-9-4-5-10-15(14)25-17/h1-5,7-10H,6,11-12H2
- Stored Murcko scaffold
- n1nc(SCCCSc2nc3ccccc3s2)n(n1)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.852
- 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 · 2328314