Molecule card · MolClass #31960
853324
853324: 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
- 853324Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31960
- InChIKey
- BYNADIAXOKOBFD-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc2c(nc1ccc(cn12)Cl)c3ccc(O)cc3
- Standard InChI
- InChI=1S/C16H16ClN3O2/c1-22-9-8-18-16-15(11-2-5-13(21)6-3-11)19-14-7-4-12(17)10-20(14)16/h2-7,10,18,21H,8-9H2,1H3
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccccc3
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.
View all molecules with this scaffold →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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.771 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.001
- 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 · 853324