Molecule card · MolClass #27067
14727515
14727515: 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
- 14727515Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27067
- InChIKey
- WLCXGXCRPIDYJR-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2nnnc2(NCc1ccc(C)s1)
- Standard InChI
- InChI=1S/C11H17N5S/c1-3-4-7-16-11(13-14-15-16)12-8-10-6-5-9(2)17-10/h5-6H,3-4,7-8H2,1-2H3,(H,12,13,15)
- Stored Murcko scaffold
- n1n[nH]c(n1)NCc2sccc2
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.
- 4257053#48872
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.321
- 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 · 14727515