Molecule card · MolClass #31123
14738190
14738190: 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
- 14738190Antifungal Pump Inhibitors · compound_name14738190Mitochondrial Fusion · compound_name
- MolClass ID
- 31123
- InChIKey
- WURWSPXKJVUPKN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c1ccccn1)c4CCc2cnc(nc2c34)N5CCOCC5
- Standard InChI
- InChI=1S/C19H20N6O/c1-13-17-15(25(23-13)16-4-2-3-7-20-16)6-5-14-12-21-19(22-18(14)17)24-8-10-26-11-9-24/h2-4,7,12H,5-6,8-11H2,1H3
- Stored Murcko scaffold
- n1ccccc1-n2ncc3-c4nc(ncc4CCc32)N5CCOCC5
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
- 6
- 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
- 68.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.356
- 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 · 14738190
Mitochondrial Fusion
Dataset #19 · 14738190