Molecule card · MolClass #27448
3715058
3715058: 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
- 3715058Antifungal Pump Inhibitors · compound_name3715058Mitochondrial Fusion · compound_name
- MolClass ID
- 27448
- InChIKey
- KDEMIOZWVOAGJT-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c(O)nnc1Sc4nc(C)nc2c4(c(cs2)c3cccs3)
- Standard InChI
- InChI=1S/C15H13N5OS3/c1-3-20-14(21)18-19-15(20)24-13-11-9(10-5-4-6-22-10)7-23-12(11)16-8(2)17-13/h4-7H,3H2,1-2H3,(H,18,21)
- Stored Murcko scaffold
- n1nc(Sc2ncnc3scc(-c4sccc4)c32)[nH]c1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 158.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.962
- 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 · 3715058
Mitochondrial Fusion
Dataset #19 · 3715058