Molecule card · MolClass #28254
14724828
14724828: 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
- 14724828Antifungal Pump Inhibitors · compound_name14724828Mitochondrial Fusion · compound_name
- MolClass ID
- 28254
- InChIKey
- DACIUTKLQUZGRE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2N=C(OC12(CCCCCC1))c3ccncc3
- Standard InChI
- InChI=1S/C15H19N3O2/c1-12(19)18-15(8-4-2-3-5-9-15)20-14(17-18)13-6-10-16-11-7-13/h6-7,10-11H,2-5,8-9H2,1H3
- Stored Murcko scaffold
- N=1[N]C2(OC1c3ccncc3)CCCCCC2
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
- 54.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.477
- 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 · 14724828
Mitochondrial Fusion
Dataset #19 · 14724828