Molecule card · MolClass #33319
24816963
24816963: 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
- 24816963Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33319
- InChIKey
- VGLVROJLBRNJSK-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(c1ccncc1)(c2ncc(cc2Cl)C(F)(F)F)N3CCOCC3
- Standard InChI
- InChI=1S/C17H14ClF3N4O/c18-14-9-13(17(19,20)21)10-24-15(14)16(11-22,12-1-3-23-4-2-12)25-5-7-26-8-6-25/h1-4,9-10H,5-8H2
- Stored Murcko scaffold
- n1ccc(cc1)C(c2ncccc2)N3CCOCC3
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
- 5
- 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
- 62.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.768 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.83
- 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 · 24816963