Molecule card · MolClass #31164
856050
856050: 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
- 856050Antifungal Pump Inhibitors · compound_name856050Mitochondrial Fusion · compound_name
- MolClass ID
- 31164
- InChIKey
- PRLUASRPWAAZMA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)NC(=C3c4ccccc4(N=C23))N5CCOCC5
- Standard InChI
- InChI=1S/C19H17N3O/c1-3-7-15-13(5-1)17-18(20-15)14-6-2-4-8-16(14)21-19(17)22-9-11-23-12-10-22/h1-8,21H,9-12H2
- Stored Murcko scaffold
- N=1c2ccccc2C=3C1c4ccccc4NC3N5CCOCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.704
- 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 · 856050
Mitochondrial Fusion
Dataset #19 · 856050