Molecule card · MolClass #27609
858558
858558: 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
- 858558Antifungal Pump Inhibitors · compound_name858558Mitochondrial Fusion · compound_name
- MolClass ID
- 27609
- InChIKey
- ZZYNENCKNHQTFR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2C(=O)C4=C(C2(=O))SC3=NN=C(C)C(=O)N34
- Standard InChI
- InChI=1S/C15H10N4O3S/c1-7-3-5-9(6-4-7)18-13(21)10-11(14(18)22)23-15-17-16-8(2)12(20)19(10)15/h3-6H,1-2H3
- Stored Murcko scaffold
- N=1N=C2Sc3cn(cc3N2[CH]C1)-c4ccccc4
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.
- 7976007#38483
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.916
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 858558
Mitochondrial Fusion
Dataset #19 · 858558