Molecule card · MolClass #9999
3243489
3243489: 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
- 3243489HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9999
- InChIKey
- MBGUHKRUXYWWPI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)n2ccnc2SCC(=O)Nc3cc(ccc3(OC))OC
- Standard InChI
- InChI=1S/C20H21N3O4S/c1-25-15-6-4-5-14(11-15)23-10-9-21-20(23)28-13-19(24)22-17-12-16(26-2)7-8-18(17)27-3/h4-12H,13H2,1-3H3,(H,22,24)
- Stored Murcko scaffold
- n1ccn(c1SC[CH]Nc2ccccc2)-c3ccccc3
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.
- 3241796#10013
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.802
- 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 · 3243489