Molecule card · MolClass #10473
2051205
2051205: 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
- 2051205HSP90 PPI Inhibition · compound_name7969304Mitochondrial Fusion · compound_name
- MolClass ID
- 10473
- InChIKey
- HIJRXVCKOPPSKV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nnc(o1)C2CC2)c3ccc(cc3)S(=O)(=O)N5CCCc4ccccc45
- Standard InChI
- InChI=1S/C21H20N4O4S/c26-19(22-21-24-23-20(29-21)16-7-8-16)15-9-11-17(12-10-15)30(27,28)25-13-3-5-14-4-1-2-6-18(14)25/h1-2,4,6,9-12,16H,3,5,7-8,13H2,(H,22,24,26)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccc(SN3c4ccccc4CCC3)cc2)C5CC5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.424
- 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 · 2051205
Mitochondrial Fusion
Dataset #19 · 7969304