Molecule card · MolClass #26159
17385950
17385950: 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
- 17385950Antifungal Pump Inhibitors · compound_name17385950Mitochondrial Fusion · compound_name
- MolClass ID
- 26159
- InChIKey
- YXWCFPYLJKIHKI-JWQSNPHDSA-N
- Canonical SMILES
- Cc5c(C=NN=C2CCC3C4CCc1cc(O)ccc1C4(CCC23(C)))cnn5(C)
- Standard InChI
- InChI=1S/C24H30N4O/c1-15-17(14-26-28(15)3)13-25-27-23-9-8-22-21-6-4-16-12-18(29)5-7-19(16)20(21)10-11-24(22,23)2/h5,7,12-14,20-22,29H,4,6,8-11H2,1-3H3/b25-13+,27-23+
- Stored Murcko scaffold
- N(N=C1CCC2C1CCC3c4ccccc4CCC32)=Cc5cn[nH]c5
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.
- 17386011#41869
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.372
- 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 · 17385950
Mitochondrial Fusion
Dataset #19 · 17385950