Molecule card · MolClass #28263
851748
851748: 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
- 851748Antifungal Pump Inhibitors · compound_name851748Mitochondrial Fusion · compound_name
- MolClass ID
- 28263
- InChIKey
- BUFNGFYVTYTZLB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCCC(=O)Nc1ccccc1n2ccnc2
- Standard InChI
- InChI=1S/C14H15N3O3/c18-13(6-3-7-14(19)20)16-11-4-1-2-5-12(11)17-9-8-15-10-17/h1-2,4-5,8-10H,3,6-7H2,(H,16,18)(H,19,20)
- Stored Murcko scaffold
- n1ccn(c1)-c2ccccc2
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.
View all molecules with this 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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.814
- 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 · 851748
Mitochondrial Fusion
Dataset #19 · 851748