Molecule card · MolClass #28891
843658
843658: 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
- 843658Antifungal Pump Inhibitors · compound_name843658Mitochondrial Fusion · compound_name
- MolClass ID
- 28891
- InChIKey
- KVZKQRJHGIFKAM-YBFXNURJSA-N
- Canonical SMILES
- CC(=NCc1ccco1)c2c(C)nn(c2(O))c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C18H16N4O2S/c1-11(19-10-13-6-5-9-24-13)16-12(2)21-22(17(16)23)18-20-14-7-3-4-8-15(14)25-18/h3-9,23H,10H2,1-2H3/b19-11+
- Stored Murcko scaffold
- n1cc(C=NCc2occc2)cn1-c3nc4ccccc4s3
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.
- 14720774#46656
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.403
- 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 · 843658
Mitochondrial Fusion
Dataset #19 · 843658