Molecule card · MolClass #9860
5459425
5459425: 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
- 5459425HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9860
- InChIKey
- SOOYVNXZKZVAKT-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C#Cc3ccccc3(NC(Nc2ccccc2)=S)
- Standard InChI
- InChI=1S/C21H16N2S/c24-21(22-19-12-5-2-6-13-19)23-20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1-14H,(H2,22,23,24)
- Stored Murcko scaffold
- C(#Cc1ccccc1N[CH]Nc2ccccc2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.857
- 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 · 5459425