Molecule card · MolClass #9885
5374244
5374244: 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
- 5374244HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9885
- InChIKey
- WPGNUVFHNFLKCX-MDZDMXLPSA-N
- Canonical SMILES
- Cc1ccc2NC(Nc2(c1))=C(C#N)N=O
- Standard InChI
- InChI=1S/C10H8N4O/c1-6-2-3-7-8(4-6)13-10(12-7)9(5-11)14-15/h2-4,12-13H,1H3/b10-9+
- Stored Murcko scaffold
- c1ccc2N[CH]Nc2c1
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.
- LOPAC 00106#325
- 24822740#26724
- 22414761#38860
- 24808204#38896
- CC(C)(C)C(=O)CN1C(=N)N(CC=C)c2ccccc12#151156
- CCCCN1C(=N)N(CCO)c2ccccc12#151157
- OCCN1C(=N)N(CC=C)c2ccccc12#151158
- Cl.CC(C)(C)NCC(O)COc1cccc2NC(=O)Nc21#153624
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.201
- 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 · 5374244