Molecule card · MolClass #27395
24818305
24818305: 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
- 24818305Antifungal Pump Inhibitors · compound_name24818305Mitochondrial Fusion · compound_name
- MolClass ID
- 27395
- InChIKey
- YUGWTKZHZCJKKC-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cnn2ccc(nc12)c3ccc4CCCc4(c3)
- Standard InChI
- InChI=1S/C16H12N4/c17-9-14-10-18-20-7-6-15(19-16(14)20)13-5-4-11-2-1-3-12(11)8-13/h4-8,10H,1-3H2
- Stored Murcko scaffold
- n1ccc2nc(ccn12)-c3ccc4c(c3)CCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.102
- 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 · 24818305
Mitochondrial Fusion
Dataset #19 · 24818305