Molecule card · MolClass #35200
17402075
17402075: 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
- 17402075Antifungal Pump Inhibitors · compound_name17402075Mitochondrial Fusion · compound_name
- MolClass ID
- 35200
- InChIKey
- AYVAMSONWXATIR-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nnc(NC(=O)c2c(N)c1c(cc(nc1s2)c3cccs3)C(F)(F)F)s4
- Standard InChI
- InChI=1S/C16H10F3N5OS3/c1-6-23-24-15(27-6)22-13(25)12-11(20)10-7(16(17,18)19)5-8(21-14(10)28-12)9-3-2-4-26-9/h2-5H,20H2,1H3,(H,22,24,25)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]c2sc3nc(ccc3c2)-c4sccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 178.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.693
- 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 · 17402075
Mitochondrial Fusion
Dataset #19 · 17402075