Molecule card · MolClass #28106
24781245
24781245: 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
- 24781245Antifungal Pump Inhibitors · compound_name24781245Mitochondrial Fusion · compound_name
- MolClass ID
- 28106
- InChIKey
- JLNBMACIKLFOHW-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c1c(nc(n1(C))Sc2ncnn2(CC(=O)NC(C)(C)C))N(C)C3(=O)
- Standard InChI
- InChI=1S/C16H22N8O3S/c1-16(2,3)20-9(25)7-24-13(17-8-18-24)28-14-19-11-10(21(14)4)12(26)23(6)15(27)22(11)5/h8H,7H2,1-6H3,(H,20,25)
- Stored Murcko scaffold
- n1cnc2nc(Sc3ncn[nH]3)[nH]c2c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.252
- 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 · 24781245
Mitochondrial Fusion
Dataset #19 · 24781245