Molecule card · MolClass #27391
24819176
24819176: 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
- 24819176Antifungal Pump Inhibitors · compound_name24819176Mitochondrial Fusion · compound_name
- MolClass ID
- 27391
- InChIKey
- HIRJGPZTWUBXDB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(C)c3cc(N)nc2nc1ccccc1n23
- Standard InChI
- InChI=1S/C16H20N4/c1-10(2)8-11(3)14-9-15(17)19-16-18-12-6-4-5-7-13(12)20(14)16/h4-7,9-11H,8H2,1-3H3,(H2,17,18,19)
- Stored Murcko scaffold
- n1cccn2c1nc3ccccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.665
- 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 · 24819176
Mitochondrial Fusion
Dataset #19 · 24819176