Molecule card · MolClass #31332
14741161
14741161: 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
- 14741161Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31332
- InChIKey
- KZORPCLZUJLPSQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c2cc(ncn2)Oc3ccccc3
- Standard InChI
- InChI=1S/C15H14N4O/c1-11-8-12(2)19(18-11)14-9-15(17-10-16-14)20-13-6-4-3-5-7-13/h3-10H,1-2H3
- Stored Murcko scaffold
- n1cnc(cc1Oc2ccccc2)-n3nccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.224
- 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 · 14741161