Molecule card · MolClass #30188
17407827
17407827: 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
- 17407827Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30188
- InChIKey
- QSSZPJLVJLIBPY-UFWORHAWSA-N
- Canonical SMILES
- Cc1cnn(c1)c2cc(ncn2)NN=Cc3ccccc3Cl
- Standard InChI
- InChI=1S/C15H13ClN6/c1-11-7-20-22(9-11)15-6-14(17-10-18-15)21-19-8-12-4-2-3-5-13(12)16/h2-10H,1H3,(H,17,18,21)/b19-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncnc(c2)-n3nccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 67.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.448
- 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 · 17407827