Molecule card · MolClass #26021
4249944
4249944: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4249944Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26021
- InChIKey
- YJRONLAVXRHMEI-UHFFFAOYSA-N
- Canonical SMILES
- CC#CCCC(=O)N2C=Cc1ccccc1C2(C#N)
- Standard InChI
- InChI=1S/C16H14N2O/c1-2-3-4-9-16(19)18-11-10-13-7-5-6-8-14(13)15(18)12-17/h5-8,10-11,15H,4,9H2,1H3
- Stored Murcko scaffold
- [N]1C=Cc2ccccc2C1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.903
- 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 · 4249944