Molecule card · MolClass #28229
846113
846113: 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
- 846113Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28229
- InChIKey
- GTQMNSGFOUXPOV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1nc(nc1Cl)Cl)N2CCOCC2
- Standard InChI
- InChI=1S/C8H10Cl2N4O2/c9-7-11-8(10)14(12-7)5-6(15)13-1-3-16-4-2-13/h1-5H2
- Stored Murcko scaffold
- n1cnn(c1)C[CH]N2CCOCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.097 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.232
- 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 · 846113