Molecule card · MolClass #31914
14738702
14738702: 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
- 14738702Antifungal Pump Inhibitors · compound_name14738702Mitochondrial Fusion · compound_name
- MolClass ID
- 31914
- InChIKey
- USWPGZWJWJRKNS-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)CN2C(=O)C=C(C=1CCCC=12)c3ccccc3Cl
- Standard InChI
- InChI=1S/C20H23ClN2O2/c1-2-3-11-22-19(24)13-23-18-10-6-8-15(18)16(12-20(23)25)14-7-4-5-9-17(14)21/h4-5,7,9,12H,2-3,6,8,10-11,13H2,1H3,(H,22,24)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3c1CCC3
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.
- 7969393#37979
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.863 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.256
- 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 · 14738702
Mitochondrial Fusion
Dataset #19 · 14738702