Molecule card · MolClass #33527
26659293
26659293: 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
- 26659293Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33527
- InChIKey
- UTZXLUFZQFPMMN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)Nc2nc(N)nc(CCl)n2
- Standard InChI
- InChI=1S/C11H12ClN5O/c1-18-8-4-2-3-7(5-8)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
- Stored Murcko scaffold
- n1cnc(nc1)Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.699 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.217
- 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 · 26659293