Molecule card · MolClass #9870
5389797
5389797: 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
- 5389797HSP90 PPI Inhibition · compound_name862986Mitochondrial Fusion · compound_name
- MolClass ID
- 9870
- InChIKey
- GLLGSBDKEWPFNG-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CC(c1ccccc1)N4NC(NC(=O)c2ccccn2)=NC4(=N3)
- Standard InChI
- InChI=1S/C17H14N6O2/c24-14-10-13(11-6-2-1-3-7-11)23-17(19-14)21-16(22-23)20-15(25)12-8-4-5-9-18-12/h1-9,13H,10H2,(H2,19,20,21,22,24,25)
- Stored Murcko scaffold
- n1ccccc1[CH]NC2=NC3=N[CH]CC(c4ccccc4)N3N2
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
- 8
- 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
- 99.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.603
- 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 · 5389797
Mitochondrial Fusion
Dataset #19 · 862986