Molecule card · MolClass #10440
2115030
2115030: 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
- 2115030HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10440
- InChIKey
- VSNDBKLNDMGCTD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc1csc(n1)c2ccccc2)c3cccs3
- Standard InChI
- InChI=1S/C15H11NO2S2/c17-15(13-7-4-8-19-13)18-9-12-10-20-14(16-12)11-5-2-1-3-6-11/h1-8,10H,9H2
- Stored Murcko scaffold
- n1c(scc1CO[CH]c2sccc2)-c3ccccc3
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.
- 2997521#10262
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 95.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.199
- 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 · 2115030