Molecule card · MolClass #27109
863553
863553: 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
- 863553Antifungal Pump Inhibitors · compound_name863553Mitochondrial Fusion · compound_name
- MolClass ID
- 27109
- InChIKey
- WOSJPJAVCIJXAY-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nc3c4cnn(c1cc(ccc1(C))Cl)c4(ncn3(n2))
- Standard InChI
- InChI=1S/C15H13ClN6/c1-3-13-19-15-11-7-18-22(14(11)17-8-21(15)20-13)12-6-10(16)5-4-9(12)2/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cnc3c(cnn3-c4ccccc4)c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.558
- 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 · 863553
Mitochondrial Fusion
Dataset #19 · 863553