Molecule card · MolClass #26965
24820496
24820496: 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
- 24820496Antifungal Pump Inhibitors · compound_name24820496Mitochondrial Fusion · compound_name
- MolClass ID
- 26965
- InChIKey
- CCBOUNDSTIJLEX-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nc1c(C#N)cnn1c3c4(CCN(Cc2ccccc2)N3(C))
- Standard InChI
- InChI=1S/C18H18N6/c1-13-16-8-9-23(12-14-6-4-3-5-7-14)22(2)18(16)24-17(21-13)15(10-19)11-20-24/h3-7,11H,8-9,12H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(NN(Cc3ccccc3)CC2)n4nccc14
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
- 5
- 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
- 60.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.946
- 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 · 24820496
Mitochondrial Fusion
Dataset #19 · 24820496