Molecule card · MolClass #31391
864756
864756: 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
- 864756Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31391
- InChIKey
- KZDHLTJOLMKTQY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3nc(COc1ccccc1)nn3(c(O)c2Cl)
- Standard InChI
- InChI=1S/C13H11ClN4O2/c1-8-11(14)12(19)18-13(15-8)16-10(17-18)7-20-9-5-3-2-4-6-9/h2-6,19H,7H2,1H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)COc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.705 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.89
- 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 · 864756