Molecule card · MolClass #28420
26730526
26730526: 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
- 26730526Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28420
- InChIKey
- CBSRWMZQNFNZDQ-LDADJPATSA-N
- Canonical SMILES
- CN(N=CCc2nnnn2(c1ccc(cc1)Cl))c3ccccc3
- Standard InChI
- InChI=1S/C16H15ClN6/c1-22(14-5-3-2-4-6-14)18-12-11-16-19-20-21-23(16)15-9-7-13(17)8-10-15/h2-10,12H,11H2,1H3/b18-12+
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)CC=NNc3ccccc3
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.
- JFD 03027#80491
- JFD 03028#80492
- Clc1ccccc1NN=CCc1nnnn1-c1ccccc1#150809
- Fc1ccc(NN=CCc2nnnn2-c2ccccc2)c(F)c1#150810
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.784 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.277
- 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 · 26730526