Molecule card · MolClass #33399
14730624
14730624: 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
- 14730624Antifungal Pump Inhibitors · compound_name14730624Mitochondrial Fusion · compound_name
- MolClass ID
- 33399
- InChIKey
- YIQNPDCRFHSHIU-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN4C=5CCCC(=O)C=5(C(c1ccc(c(c1)Cl)Cl)C=3C(=O)c2ccccc2C=34)
- Standard InChI
- InChI=1S/C26H23Cl2NO2/c1-2-3-13-29-20-9-6-10-21(30)23(20)22(15-11-12-18(27)19(28)14-15)24-25(29)16-7-4-5-8-17(16)26(24)31/h4-5,7-8,11-12,14,22H,2-3,6,9-10,13H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=3[CH]c4ccccc4C3NC5=C2[CH]CCC5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.515
- 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 · 14730624
Mitochondrial Fusion
Dataset #19 · 14730624