Molecule card · MolClass #34046
858687
858687: 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
- 858687Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34046
- InChIKey
- LHIDFIJRJVRMKH-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc2cc(C)nc(NCc1ccccc1)n2
- Standard InChI
- InChI=1S/C16H21N3O/c1-3-4-10-20-15-11-13(2)18-16(19-15)17-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H,17,18,19)
- Stored Murcko scaffold
- n1cccnc1NCc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.121
- 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 · 858687