Molecule card · MolClass #11103
646858
646858: 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
- 646858HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11103
- InChIKey
- IXYUDEXVWQUUFB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cnc(n3(Cc2ccco2))SCC(=O)Nc4cc(C)on4
- Standard InChI
- InChI=1S/C21H20N4O4S/c1-14-10-19(24-29-14)23-20(26)13-30-21-22-11-18(15-5-7-16(27-2)8-6-15)25(21)12-17-4-3-9-28-17/h3-11H,12-13H2,1-2H3,(H,23,24,26)
- Stored Murcko scaffold
- n1occc1N[CH]CSc2ncc(-c3ccccc3)n2Cc4occc4
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
- 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
- 120.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.049
- 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 · 646858