Molecule card · MolClass #28927
17414738
17414738: 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
- 17414738Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28927
- InChIKey
- FUEKKKRYEHFNRK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c3nc(nc2ccccc23)n4nc5ccccc5(n4)
- Standard InChI
- InChI=1S/C20H13N5/c1-2-8-14(9-3-1)19-15-10-4-5-11-16(15)21-20(22-19)25-23-17-12-6-7-13-18(17)24-25/h1-13H
- Stored Murcko scaffold
- n1c(nc(-c2ccccc2)c3ccccc13)-n4nc5ccccc5n4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.015
- 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 · 17414738