Molecule card · MolClass #27243
843361
843361: 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
- 843361Antifungal Pump Inhibitors · compound_name843361Mitochondrial Fusion · compound_name
- MolClass ID
- 27243
- InChIKey
- MCYBHRADOGIMPJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(C)C2(C1)
- Standard InChI
- InChI=1S/C15H15N5O/c1-9-13-6-20(10(2)21)4-3-11(13)12(5-16)14(19)15(9,7-17)8-18/h3,9,13H,4,6,19H2,1-2H3
- Stored Murcko scaffold
- [N]1CC=C2C=CCCC2C1
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.756
- 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 · 843361
Mitochondrial Fusion
Dataset #19 · 843361