Molecule card · MolClass #33541
845193
845193: 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
- 845193Antifungal Pump Inhibitors · compound_name845193Mitochondrial Fusion · compound_name
- MolClass ID
- 33541
- InChIKey
- JCYYSUIFIZUFOL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cn2ncc(c1ccccc1)c2(N)
- Standard InChI
- InChI=1S/C13H15N3O2/c1-2-18-12(17)9-16-13(14)11(8-15-16)10-6-4-3-5-7-10/h3-8H,2,9,14H2,1H3
- Stored Murcko scaffold
- n1cc(c[nH]1)-c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.256
- 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 · 845193
Mitochondrial Fusion
Dataset #19 · 845193