Molecule card · MolClass #32352
49671813
49671813: 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
- 49671813Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32352
- InChIKey
- RTZHPMFQRIGOIK-LZYBPNLTSA-N
- Canonical SMILES
- Cc1ccc(nn1)N(C)N=Cc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C13H12Cl2N4/c1-9-3-6-13(18-17-9)19(2)16-8-10-4-5-11(14)7-12(10)15/h3-8H,1-2H3/b16-8+
- Stored Murcko scaffold
- n1nc(ccc1)NN=Cc2ccccc2
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
- 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
- 41.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.951
- 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 · 49671813