Molecule card · MolClass #10140
3234571
3234571: 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
- 3234571HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10140
- InChIKey
- VIXIMZXBDPAAMR-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c3ncc4N=C(CCc1ccccc1)C(=O)N(Cc2cccs2)c4(n3)
- Standard InChI
- InChI=1S/C21H21N5OS/c1-25(2)21-22-13-18-19(24-21)26(14-16-9-6-12-28-16)20(27)17(23-18)11-10-15-7-4-3-5-8-15/h3-9,12-13H,10-11,14H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2Cc3sccc3)CCc4ccccc4)c1
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
- 6
- 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
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.55
- 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 · 3234571