Molecule card · MolClass #25797
7967459
7967459: 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
- 7967459Antifungal Pump Inhibitors · compound_name7967459Mitochondrial Fusion · compound_name
- MolClass ID
- 25797
- InChIKey
- NOELKNGUNBYEGF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=CC(=O)N=C1N2(C(C)=CS1)
- Standard InChI
- InChI=1S/C9H8N2O3S/c1-5-4-15-9-10-7(12)3-6(11(5)9)8(13)14-2/h3-4H,1-2H3
- Stored Murcko scaffold
- N=1[CH]C=CN2C=CSC12
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.
- 845746#38059
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.547
- 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 · 7967459
Mitochondrial Fusion
Dataset #19 · 7967459