Molecule card · MolClass #29966
4264947
4264947: 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
- 4264947Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29966
- InChIKey
- YMPIEMCEWWTYAN-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(=O)CC(C1(=O))n3c(CO)nc2ccccc23
- Standard InChI
- InChI=1S/C13H13N3O3/c1-15-12(18)6-10(13(15)19)16-9-5-3-2-4-8(9)14-11(16)7-17/h2-5,10,17H,6-7H2,1H3
- Stored Murcko scaffold
- [N]1[CH]CC([CH]1)n2cnc3ccccc32
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.
- 14734950#32319
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.273
- 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 · 4264947