Molecule card · MolClass #10654
868671
868671: 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
- 868671HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10654
- InChIKey
- ZOWLSIPACNYHEW-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c(C)sc(NC(=O)c1cccs1)c2(C(=O)OC(C)C)
- Standard InChI
- InChI=1S/C16H19NO3S2/c1-5-11-10(4)22-15(13(11)16(19)20-9(2)3)17-14(18)12-7-6-8-21-12/h6-9H,5H2,1-4H3,(H,17,18)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2sccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.146
- 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 · 868671