Molecule card · MolClass #29863
22414517
22414517: 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
- 22414517Antifungal Pump Inhibitors · compound_name22414517Mitochondrial Fusion · compound_name
- MolClass ID
- 29863
- InChIKey
- VKRHHMVXOHENHL-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1nc(N)c2ncc(nc2(n1))SC
- Standard InChI
- InChI=1S/C9H12N6S/c1-15(2)9-13-7(10)6-8(14-9)12-5(16-3)4-11-6/h4H,1-3H3,(H2,10,12,13,14)
- Stored Murcko scaffold
- n1cnc2nccnc2c1
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
- 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
- 106.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.559
- 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 · 22414517
Mitochondrial Fusion
Dataset #19 · 22414517