Molecule card · MolClass #33958
17515339
17515339: 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
- 17515339Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33958
- InChIKey
- OGPYUNMPCVUPCS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3nc(nc(c1ccccc1)c3(c2))N5CC(=O)Nc4ccccc45
- Standard InChI
- InChI=1S/C23H18N4O/c1-15-11-12-18-17(13-15)22(16-7-3-2-4-8-16)26-23(25-18)27-14-21(28)24-19-9-5-6-10-20(19)27/h2-13H,14H2,1H3,(H,24,28)
- Stored Murcko scaffold
- n1c(nc(-c2ccccc2)c3ccccc13)N4c5ccccc5N[CH]C4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.889
- 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 · 17515339