Molecule card · MolClass #10765
687659
687659: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 687659HSP90 PPI Inhibition · compound_name7975270Mitochondrial Fusion · compound_name
- MolClass ID
- 10765
- InChIKey
- DZGPDZUPTNJICG-WUXMJOGZSA-N
- Canonical SMILES
- CC2=NNC(N(N=Cc1ccccn1)C2(=O))=S
- Standard InChI
- InChI=1S/C10H9N5OS/c1-7-9(16)15(10(17)14-13-7)12-6-8-4-2-3-5-11-8/h2-6H,1H3,(H,14,17)/b12-6+
- Stored Murcko scaffold
- N1=C[CH]N(N=Cc2ncccc2)[CH]N1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.469
- 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 · 687659
Mitochondrial Fusion
Dataset #19 · 7975270