Molecule card · MolClass #30055
26670395
26670395: 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
- 26670395Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30055
- InChIKey
- OCKJXVNOKDZWAB-YIXHJXPBSA-N
- Canonical SMILES
- Oc2nnc(NN=Cc1ccc(cc1Cl)Cl)c(O)n2
- Standard InChI
- InChI=1S/C10H7Cl2N5O2/c11-6-2-1-5(7(12)3-6)4-13-15-8-9(18)14-10(19)17-16-8/h1-4H,(H,15,16)(H2,14,17,18,19)/b13-4+
- Stored Murcko scaffold
- n1nc(cnc1)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.
- 1922602#14731
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.101 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.263
- 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 · 26670395