Molecule card · MolClass #29465
24817895
24817895: 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
- 24817895Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29465
- InChIKey
- LBKFKBVTQDZKOH-UHFFFAOYSA-N
- Canonical SMILES
- FCCCOc1ccc(cc1)c3ccnc2ncnn23
- Standard InChI
- InChI=1S/C14H13FN4O/c15-7-1-9-20-12-4-2-11(3-5-12)13-6-8-16-14-17-10-18-19(13)14/h2-6,8,10H,1,7,9H2
- Stored Murcko scaffold
- n1cnn2c1nccc2-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.612
- 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 · 24817895