Molecule card · MolClass #33011
24802717
24802717: 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
- 24802717Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33011
- InChIKey
- BIHZAKKFPZCORO-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOC(=O)C1CN(N=C1(C(C)=O))c2ccccc2
- Standard InChI
- InChI=1S/C16H20N2O3/c1-3-4-10-21-16(20)14-11-18(17-15(14)12(2)19)13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3
- Stored Murcko scaffold
- N1=CCCN1c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.546
- 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 · 24802717