Molecule card · MolClass #10459
2064344
2064344: 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
- 2064344HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10459
- InChIKey
- JMNHDQNVPUOLIH-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn2c(Cc1csc(N)n1)nnc2SCC(=O)Nc3ccc(cc3)C(=O)OCC
- Standard InChI
- InChI=1S/C20H22N6O3S2/c1-3-9-26-16(10-15-11-30-19(21)23-15)24-25-20(26)31-12-17(27)22-14-7-5-13(6-8-14)18(28)29-4-2/h3,5-8,11H,1,4,9-10,12H2,2H3,(H2,21,23)(H,22,27)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccccc2)Cc3ncsc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 178.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.396
- 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 · 2064344