Molecule card · MolClass #31739
847847
847847: 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
- 847847Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31739
- InChIKey
- DBSHFABBWSZJLZ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nc2cc(cc(c2(nc1(O)))Cl)Cl
- Standard InChI
- InChI=1S/C8H4Cl2N2O2/c9-3-1-4(10)6-5(2-3)11-7(13)8(14)12-6/h1-2H,(H,11,13)(H,12,14)
- Stored Murcko scaffold
- n1ccnc2ccccc12
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.
- LOPAC 00355#336
- 91-19-0#2650
- 161696-98-6#2698
- 7576-88-7#2890
- 188699-57-2#3180
- 161696-99-7#3189
- 61875-33-0#3500
- 161697-01-4#3655
- 156243-44-6#3908
- 7251-61-8#4196
- 161697-04-7#4900
- 13593-03-8#5619
- 2213-63-0#6242
- 161697-03-6#6343
- 92116-67-1#6828
- 161697-00-3#7247
- 2821#9723
- 1983788#16000
- 2075423#16773
- 2063222#17333
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.036 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.011
- 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 · 847847