Molecule card · MolClass #10471
2051214
2051214: 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
- 2051214HSP90 PPI Inhibition · compound_name4244705Mitochondrial Fusion · compound_name
- MolClass ID
- 10471
- InChIKey
- ZFBGQOLXKQLHAG-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nnc(o3)C4CC4
- Standard InChI
- InChI=1S/C20H20N4O4S/c1-24(13-14-5-3-2-4-6-14)29(26,27)17-11-9-15(10-12-17)18(25)21-20-23-22-19(28-20)16-7-8-16/h2-6,9-12,16H,7-8,13H2,1H3,(H,21,23,25)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccc(SNCc3ccccc3)cc2)C4CC4
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.
- 2051211#10472
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 113.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.642
- 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 · 2051214
Mitochondrial Fusion
Dataset #19 · 4244705