Molecule card · MolClass #28135
49649803
49649803: 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
- 49649803Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28135
- InChIKey
- WJGWARRCZWGCPU-UHFFFAOYSA-N
- Canonical SMILES
- CC(CNc2nc1ccc(cc1n3cnnc23)Cl)c4ccccc4
- Standard InChI
- InChI=1S/C18H16ClN5/c1-12(13-5-3-2-4-6-13)10-20-17-18-23-21-11-24(18)16-9-14(19)7-8-15(16)22-17/h2-9,11-12H,10H2,1H3,(H,20,22)
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)NCCc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.509
- 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 · 49649803