Molecule card · MolClass #25976
24797262
24797262: 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
- 24797262Antifungal Pump Inhibitors · compound_name24797262Mitochondrial Fusion · compound_name
- MolClass ID
- 25976
- InChIKey
- XWGOOGZGAMEPPH-CHHVJCJISA-N
- Canonical SMILES
- CN2C=C(C=NO)N=C1C(=O)N(C(=O)N=C12)c3ccccc3
- Standard InChI
- InChI=1S/C14H11N5O3/c1-18-8-9(7-15-22)16-11-12(18)17-14(21)19(13(11)20)10-5-3-2-4-6-10/h2-8,22H,1H3/b15-7-
- Stored Murcko scaffold
- N=1C=CNC2=N[CH]N([CH]C12)c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.064
- 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 · 24797262
Mitochondrial Fusion
Dataset #19 · 24797262