Molecule card · MolClass #33036
26727753
26727753: 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
- 26727753Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33036
- InChIKey
- VNUBIRQMUGTFCC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)c2ccc(C)c(c2)Cl)OC(=O)N(C)C
- Standard InChI
- InChI=1S/C15H16ClN3O2/c1-9-5-6-11(8-12(9)16)14-17-10(2)7-13(18-14)21-15(20)19(3)4/h5-8H,1-4H3
- Stored Murcko scaffold
- n1cccnc1-c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.76 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.216
- 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 · 26727753