Molecule card · MolClass #28056
4243006
4243006: 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
- 4243006Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28056
- InChIKey
- SFMYXHZHBYETOR-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCc2nc3C(=O)N(C)c1ccccc1c3(o2)
- Standard InChI
- InChI=1S/C16H18N2O2/c1-3-4-5-10-13-17-14-15(20-13)11-8-6-7-9-12(11)18(2)16(14)19/h6-9H,3-5,10H2,1-2H3
- Stored Murcko scaffold
- n1coc2c1cnc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.319
- 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 · 4243006