Molecule card · MolClass #27899
859495
859495: 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
- 859495Antifungal Pump Inhibitors · compound_name859495Mitochondrial Fusion · compound_name
- MolClass ID
- 27899
- InChIKey
- SSUJDSOIUQWHRZ-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C=C(NCc1ccccc1)NC2(=O)
- Standard InChI
- InChI=1S/C12H13N3O2/c1-15-11(16)7-10(14-12(15)17)13-8-9-5-3-2-4-6-9/h2-7,13H,8H2,1H3,(H,14,17)
- Stored Murcko scaffold
- [N]1[CH]C=C(N[CH]1)NCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.115
- 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 · 859495
Mitochondrial Fusion
Dataset #19 · 859495