Molecule card · MolClass #29483
47199213
47199213: 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
- 47199213Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29483
- InChIKey
- OVEGSKXJSWZKPL-UHFFFAOYSA-N
- Canonical SMILES
- CNc2nc(O)nc(O)c2(N=Nc1cc(ccc1Cl)Cl)
- Standard InChI
- InChI=1S/C11H9Cl2N5O2/c1-14-9-8(10(19)16-11(20)15-9)18-17-7-4-5(12)2-3-6(7)13/h2-4H,1H3,(H3,14,15,16,19,20)
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2cncnc2
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.
- 26666769#30178
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
- 102.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.128 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.109
- 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 · 47199213