Molecule card · MolClass #35393
4261595
4261595: 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
- 4261595Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35393
- InChIKey
- CRXKFJABNLINMM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)n1c2ccc(nc2)N3CCOCC3
- Standard InChI
- InChI=1S/C15H19N3O/c1-12-3-4-13(2)18(12)14-5-6-15(16-11-14)17-7-9-19-10-8-17/h3-6,11H,7-10H2,1-2H3
- Stored Murcko scaffold
- n1cc(ccc1N2CCOCC2)-n3cccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.566
- 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 · 4261595