Molecule card · MolClass #30781
842312
842312: 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
- 842312Antifungal Pump Inhibitors · compound_name842312Mitochondrial Fusion · compound_name
- MolClass ID
- 30781
- InChIKey
- UCESKUFLAKHLNE-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2C(O)=C(C#N)C(C)=C(CN1CCCCC1)C2(=O)
- Standard InChI
- InChI=1S/C16H23N3O2/c1-3-7-19-15(20)13(10-17)12(2)14(16(19)21)11-18-8-5-4-6-9-18/h20H,3-9,11H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)CN2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.499
- 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 · 842312
Mitochondrial Fusion
Dataset #19 · 842312