Molecule card · MolClass #9995
3243661
3243661: 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
- 3243661HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9995
- InChIKey
- IFHDQENOIOFWNT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CCN(CC2)C(C(C)NS(=O)(=O)c3ccccc3)c4cccs4
- Standard InChI
- InChI=1S/C24H29N3O3S2/c1-19(25-32(28,29)22-7-4-3-5-8-22)24(23-9-6-18-31-23)27-16-14-26(15-17-27)20-10-12-21(30-2)13-11-20/h3-13,18-19,24-25H,14-17H2,1-2H3
- Stored Murcko scaffold
- s1cccc1C(N2CCN(c3ccccc3)CC2)CNSc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.638 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.905
- 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 · 3243661