Molecule card · MolClass #11086
647984
647984: 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
- 647984HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11086
- InChIKey
- MBVNWAQSEUKDLU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1CC1)N(Cc2ccco2)c3nc(cs3)c4ccccc4
- Standard InChI
- InChI=1S/C18H16N2O2S/c21-17(14-8-9-14)20(11-15-7-4-10-22-15)18-19-16(12-23-18)13-5-2-1-3-6-13/h1-7,10,12,14H,8-9,11H2
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N([CH]C3CC3)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
- 3
- 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
- 74.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.867
- 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 · 647984