Molecule card · MolClass #28112
3715452
3715452: 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
- 3715452Antifungal Pump Inhibitors · compound_name3715452Mitochondrial Fusion · compound_name
- MolClass ID
- 28112
- InChIKey
- DSKJGGWWLWYRDX-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)N4C(=C(C#N)C12(CCCCC1))SC3CCCCC34(O)
- Standard InChI
- InChI=1S/C18H22N4OS/c19-10-12-15(21)22-16(24-14-6-2-5-9-18(14,22)23)13(11-20)17(12)7-3-1-4-8-17/h14,23H,1-9,21H2
- Stored Murcko scaffold
- S1C2=CC3(C=CN2C4CCCCC14)CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.714
- 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 · 3715452
Mitochondrial Fusion
Dataset #19 · 3715452