Molecule card · MolClass #29623
14733057
14733057: 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
- 14733057Antifungal Pump Inhibitors · compound_name14733057Mitochondrial Fusion · compound_name
- MolClass ID
- 29623
- InChIKey
- LBYNJRGARBEMSU-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)C(=O)c1cccn1c2cccc(c2(C#N))Cl
- Standard InChI
- InChI=1S/C17H16ClN3O2/c1-3-20(4-2)17(23)16(22)15-9-6-10-21(15)14-8-5-7-13(18)12(14)11-19/h5-10H,3-4H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2cccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.054
- 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 · 14733057
Mitochondrial Fusion
Dataset #19 · 14733057