Molecule card · MolClass #30267
858973
858973: 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
- 858973Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30267
- InChIKey
- ZNYKTPUYSVDYOK-UHFFFAOYSA-N
- Canonical SMILES
- CCc3c(C)c(C#N)c2nc1ccccc1n2c3n4nc(C)cc4(C)
- Standard InChI
- InChI=1S/C20H19N5/c1-5-15-14(4)16(11-21)19-22-17-8-6-7-9-18(17)24(19)20(15)25-13(3)10-12(2)23-25/h6-10H,5H2,1-4H3
- Stored Murcko scaffold
- n1cccn1-c2cccc3nc4ccccc4n32
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
- 3
- 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
- 58.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.424
- 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 · 858973