Molecule card · MolClass #27009
24822769
24822769: 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
- 24822769Antifungal Pump Inhibitors · compound_name24822769Mitochondrial Fusion · compound_name
- MolClass ID
- 27009
- InChIKey
- HINFRKDJPQEEGG-PJQLUOCWSA-N
- Canonical SMILES
- O=C(CN2C(=O)NC1NC(=O)NC12)NN=Cc3ccccc3(F)
- Standard InChI
- InChI=1S/C13H13FN6O3/c14-8-4-2-1-3-7(8)5-15-19-9(21)6-20-11-10(17-13(20)23)16-12(22)18-11/h1-5,10-11H,6H2,(H,17,23)(H,19,21)(H2,16,18,22)/b15-5+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]CN2[CH]NC3N[CH]NC23
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.46
- 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 · 24822769
Mitochondrial Fusion
Dataset #19 · 24822769