Molecule card · MolClass #28837
17411458
17411458: 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
- 17411458Antifungal Pump Inhibitors · compound_name17411458Mitochondrial Fusion · compound_name
- MolClass ID
- 28837
- InChIKey
- AMJBMBWKRGERJP-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)C1=NN(C=CC1(=O))c2ccc(C)cc2
- Standard InChI
- InChI=1S/C13H13N3O2/c1-9-3-5-10(6-4-9)16-8-7-11(17)12(15-16)13(18)14-2/h3-8H,1-2H3,(H,14,18)
- Stored Murcko scaffold
- N1=C[CH]C=CN1c2ccccc2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.966
- 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 · 17411458
Mitochondrial Fusion
Dataset #19 · 17411458