Molecule card · MolClass #32414
17388423
17388423: 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
- 17388423Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32414
- InChIKey
- PFSASTDOQLAQMI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2(NC(=O)N3c4ccccc4(NC3(=C2(C#N))))C(F)(F)F
- Standard InChI
- InChI=1S/C19H13F3N4O/c1-11-6-8-12(9-7-11)18(19(20,21)22)13(10-23)16-24-14-4-2-3-5-15(14)26(16)17(27)25-18/h2-9,24H,1H3,(H,25,27)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=C3Nc4ccccc4N3[CH]N2
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.
- 17385844#43491
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.223
- 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 · 17388423