Molecule card · MolClass #27492
859757
859757: 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
- 859757Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27492
- InChIKey
- IKBBUGUTVIVBLT-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2C(=O)C(C(=O)NC)=C(O)C=1CCCCC=12
- Standard InChI
- InChI=1S/C14H20N2O3/c1-3-8-16-10-7-5-4-6-9(10)12(17)11(14(16)19)13(18)15-2/h17H,3-8H2,1-2H3,(H,15,18)
- Stored Murcko scaffold
- n1cccc2c1CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.133
- 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 · 859757