Molecule card · MolClass #33445
26728054
26728054: 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
- 26728054Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33445
- InChIKey
- TWIPWLJATQLORT-GZTJUZNOSA-N
- Canonical SMILES
- N#CC(=NNc1ccc(c(c1)Cl)Cl)C(=O)C2CC2
- Standard InChI
- InChI=1S/C12H9Cl2N3O/c13-9-4-3-8(5-10(9)14)16-17-11(6-15)12(18)7-1-2-7/h3-5,7,16H,1-2H2/b17-11+
- Stored Murcko scaffold
- N(=C[CH]C1CC1)Nc2ccccc2
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.
- KM 00369#80500
- KM 02190#80509
- KM 00382#81033
- N#CC(=NNc1ccc(Cl)cc1)C(=O)C1CC1#150815
- N#CC(=NNc1ccc(C(F)(F)F)cc1)C(=O)C1CC1#150819
- N#CC(=NNc1ccc(Br)cc1)C(=O)C1CC1#151804
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 65.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.126 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.798
- 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 · 26728054