Molecule card · MolClass #29964
4259845
4259845: 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
- 4259845Antifungal Pump Inhibitors · compound_name4259845Mitochondrial Fusion · compound_name
- MolClass ID
- 29964
- InChIKey
- ZBEYAOBLGIWZMD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1CCCO1)c2nn3cccnc3(c2Cl)
- Standard InChI
- InChI=1S/C12H13ClN4O2/c13-9-10(16-17-5-2-4-14-11(9)17)12(18)15-7-8-3-1-6-19-8/h2,4-5,8H,1,3,6-7H2,(H,15,18)
- Stored Murcko scaffold
- n1cccn2nc([CH]NCC3OCCC3)cc12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.711 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.792
- 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 · 4259845
Mitochondrial Fusion
Dataset #19 · 4259845