Molecule card · MolClass #27942
4247563
4247563: 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
- 4247563Antifungal Pump Inhibitors · compound_name4247563Mitochondrial Fusion · compound_name
- MolClass ID
- 27942
- InChIKey
- LJYVVKASBVLJRS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCSc1ccncn1)c2ccccc2
- Standard InChI
- InChI=1S/C12H11N3OS/c16-12(10-4-2-1-3-5-10)15-9-17-11-6-7-13-8-14-11/h1-8H,9H2,(H,15,16)
- Stored Murcko scaffold
- n1cnc(SCN[CH]c2ccccc2)cc1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.354
- 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 · 4247563
Mitochondrial Fusion
Dataset #19 · 4247563