Molecule card · MolClass #27796
3715387
3715387: 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
- 3715387Antifungal Pump Inhibitors · compound_name3715387Mitochondrial Fusion · compound_name
- MolClass ID
- 27796
- InChIKey
- OYSWBAFAJLEEFV-UHFFFAOYSA-N
- Canonical SMILES
- CNP3(NC)(=Nc2nn(c1ccccc1)c(N)c2C(=N3)c4ccccc4)
- Standard InChI
- InChI=1S/C18H20N7P/c1-20-26(21-2)23-16(13-9-5-3-6-10-13)15-17(19)25(22-18(15)24-26)14-11-7-4-8-12-14/h3-12,20-21H,19H2,1-2H3
- Stored Murcko scaffold
- n1pnc(-c2ccccc2)c3cn(nc13)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.917
- 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 · 3715387
Mitochondrial Fusion
Dataset #19 · 3715387