Molecule card · MolClass #34586
24831368
24831368: 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
- 24831368Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34586
- InChIKey
- KCLYSTLOSLKTMX-ZVBGSRNCSA-N
- Canonical SMILES
- Cc2ccc3nc(nc(NN=Cc1ccncc1)c3(c2))C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C16H12Cl3N5/c1-10-2-3-13-12(8-10)14(23-15(22-13)16(17,18)19)24-21-9-11-4-6-20-7-5-11/h2-9H,1H3,(H,22,23,24)/b21-9+
- Stored Murcko scaffold
- n1ccc(C=NNc2ncnc3ccccc32)cc1
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
- 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
- 63.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.659 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.741
- 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 · 24831368