Molecule card · MolClass #27683
24819840
24819840: 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
- 24819840Antifungal Pump Inhibitors · compound_name24819840Mitochondrial Fusion · compound_name
- MolClass ID
- 27683
- InChIKey
- YKPNFHOHVDXVLE-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccn2c(cnc12)c3ccc(c(c3)Cl)Cl
- Standard InChI
- InChI=1S/C13H9Cl2N3/c14-9-4-3-8(6-10(9)15)12-7-17-13-11(16)2-1-5-18(12)13/h1-7H,16H2
- Stored Murcko scaffold
- n1cc(-c2ccccc2)n3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.137 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.065
- 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 · 24819840
Mitochondrial Fusion
Dataset #19 · 24819840