Molecule card · MolClass #10071
3238049
3238049: 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
- 3238049HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10071
- InChIKey
- VEMVOWMEJUWEDA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1N=C(C=CC1(=O))c2ccc(cc2)Cl)NCc3ccccn3
- Standard InChI
- InChI=1S/C19H17ClN4O2/c20-15-6-4-14(5-7-15)17-8-9-19(26)24(23-17)12-10-18(25)22-13-16-3-1-2-11-21-16/h1-9,11H,10,12-13H2,(H,22,25)
- Stored Murcko scaffold
- n1ccccc1CN[CH]CCN2N=C(C=C[CH]2)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.
- 3241660#10016
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.555
- 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 · 3238049