Molecule card · MolClass #28193
85146141
85146141: 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
- 85146141Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28193
- InChIKey
- YTDLIRCYIUEHAB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)n2ncc1C(=O)N(C=Nc12)Cc3cc(F)c(cc3Cl)Cl
- Standard InChI
- InChI=1S/C16H15Cl2FN4O/c1-16(2,3)23-14-10(6-21-23)15(24)22(8-20-14)7-9-4-13(19)12(18)5-11(9)17/h4-6,8H,7H2,1-3H3
- Stored Murcko scaffold
- n1cc2[CH]N(C=Nc2[nH]1)Cc3ccccc3
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.
- 4240480#52223
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.517
- 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 · 85146141