Molecule card · MolClass #31946
47195967
47195967: 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
- 47195967Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31946
- InChIKey
- YRCIXIMZNJNGFC-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c2nc1nc(O)cnc1c(n2)OCc3ccccc3
- Standard InChI
- InChI=1S/C15H15N5O2/c1-20(2)15-18-13-12(16-8-11(21)17-13)14(19-15)22-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,17,18,19,21)
- 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.
- 47195433#32999
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.492
- 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 · 47195967