Molecule card · MolClass #11096
647351
647351: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 647351HSP90 PPI Inhibition · compound_name845013Mitochondrial Fusion · compound_name
- MolClass ID
- 11096
- InChIKey
- GORVCJLRJSSJQF-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Cc1ccccc1)N2CCCC(C2)c3nc(no3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C20H20FN3O3S/c21-18-10-8-16(9-11-18)19-22-20(27-23-19)17-7-4-12-24(13-17)28(25,26)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)C3CN(SCc4ccccc4)CCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.646
- 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 · 647351
Mitochondrial Fusion
Dataset #19 · 845013