Molecule card · MolClass #27181
14744853
14744853: 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
- 14744853Antifungal Pump Inhibitors · compound_name14744853Mitochondrial Fusion · compound_name
- MolClass ID
- 27181
- InChIKey
- LRYIIEIEXNEZPK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnnn1c2ccc(cc2)C(=O)CCl
- Standard InChI
- InChI=1S/C11H10ClN3O/c1-8-7-13-14-15(8)10-4-2-9(3-5-10)11(16)6-12/h2-5,7H,6H2,1H3
- Stored Murcko scaffold
- n1nn(cc1)-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.
View all molecules with this 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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.67 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.565
- 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 · 14744853
Mitochondrial Fusion
Dataset #19 · 14744853