Molecule card · MolClass #32999
47195433
47195433: 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
- 47195433Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32999
- InChIKey
- WQJQFFJAILLJTD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3nc(N)nc(OCc1ccccc1)c3(nc2(C))
- Standard InChI
- InChI=1S/C15H15N5O/c1-9-10(2)18-13-12(17-9)14(20-15(16)19-13)21-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,16,18,19,20)
- Stored Murcko scaffold
- n1cnc(OCc2ccccc2)c3nccnc13
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.
- 47195967#31946
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 86.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.774
- 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 · 47195433