Molecule card · MolClass #30165
17402581
17402581: 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
- 17402581Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30165
- InChIKey
- IUYSGWIAVDUSDX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ncc(N=Nc1ccccc1Cl)c(n2)c3ccccc3
- Standard InChI
- InChI=1S/C17H13ClN4/c1-12-19-11-16(17(20-12)13-7-3-2-4-8-13)22-21-15-10-6-5-9-14(15)18/h2-11H,1H3
- Stored Murcko scaffold
- n1cnc(c(N=Nc2ccccc2)c1)-c3ccccc3
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.
- 17402814#51174
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.813
- 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 · 17402581