Molecule card · MolClass #27317
859259
859259: 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
- 859259Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27317
- InChIKey
- KRFIQLUIYDCLDW-UHFFFAOYSA-N
- Canonical SMILES
- CCCN3C(=O)C(C(=O)Nc1ncccc1(C))=C(O)C=2CCCCC=23
- Standard InChI
- InChI=1S/C19H23N3O3/c1-3-11-22-14-9-5-4-8-13(14)16(23)15(19(22)25)18(24)21-17-12(2)7-6-10-20-17/h6-7,10,23H,3-5,8-9,11H2,1-2H3,(H,20,21,24)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2cnc3c(c2)CCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.543
- 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 · 859259