Molecule card · MolClass #28416
3714926
3714926: 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
- 3714926Antifungal Pump Inhibitors · compound_name3714926Mitochondrial Fusion · compound_name
- MolClass ID
- 28416
- InChIKey
- YGPJLKQZLKAVBZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)o1)c3nc4c5c2CCCc2sc5(nc(O)n4(n3))
- Standard InChI
- InChI=1S/C16H14N4O2S/c1-7-6-10(8(2)22-7)13-17-14-12-9-4-3-5-11(9)23-15(12)18-16(21)20(14)19-13/h6H,3-5H2,1-2H3,(H,18,21)
- Stored Murcko scaffold
- n1cn2nc(nc2c3c1sc4c3CCC4)-c5cocc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.049
- 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 · 3714926
Mitochondrial Fusion
Dataset #19 · 3714926