Molecule card · MolClass #11111
646466
646466: 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
- 646466HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11111
- InChIKey
- WTLSILCKHMMQAL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccs1)N(CC2CCCO2)c3nc(cs3)c4ccccc4
- Standard InChI
- InChI=1S/C19H18N2O2S2/c22-18(17-9-5-11-24-17)21(12-15-8-4-10-23-15)19-20-16(13-25-19)14-6-2-1-3-7-14/h1-3,5-7,9,11,13,15H,4,8,10,12H2
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N([CH]c3sccc3)CC4OCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.386
- 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 · 646466