Molecule card · MolClass #28963
49666805
49666805: 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
- 49666805Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28963
- InChIKey
- WQZGWZDCCDBDIL-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc4c(NC1CCCCC1)nc2ccccc2n34
- Standard InChI
- InChI=1S/C16H19N5/c1-11-19-20-16-15(17-12-7-3-2-4-8-12)18-13-9-5-6-10-14(13)21(11)16/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,17,18)
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)NC4CCCCC4
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.
- 7965296#44467
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.405
- 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 · 49666805