Molecule card · MolClass #27307
14734873
14734873: 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
- 14734873Antifungal Pump Inhibitors · compound_name14734873Mitochondrial Fusion · compound_name
- MolClass ID
- 27307
- InChIKey
- ONYZYIYVDFJKQL-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC=1C(=O)N(C(=O)C=1Cl)c2cccc(c2Cl)Cl
- Standard InChI
- InChI=1S/C13H9Cl3N2O2/c1-2-6-17-11-10(16)12(19)18(13(11)20)8-5-3-4-7(14)9(8)15/h2-5,17H,1,6H2
- 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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.582 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.868
- 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 · 14734873
Mitochondrial Fusion
Dataset #19 · 14734873