Molecule card · MolClass #28676
24821708
24821708: 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
- 24821708Antifungal Pump Inhibitors · compound_name24821708Mitochondrial Fusion · compound_name
- MolClass ID
- 28676
- InChIKey
- ONABGPXSDQTEKQ-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)n1cc(c(n1)c2ccc(cc2)Cl)n3cncn3
- Standard InChI
- InChI=1S/C14H13ClN6O/c1-2-17-14(22)20-7-12(21-9-16-8-18-21)13(19-20)10-3-5-11(15)6-4-10/h3-9H,2H2,1H3,(H,17,22)
- Stored Murcko scaffold
- [N]1N=C(c2ccccc2)C(=C1)n3ncnc3
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.
- 24817595#35891
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.746 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.511
- 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 · 24821708
Mitochondrial Fusion
Dataset #19 · 24821708