Molecule card · MolClass #31385
26728262
26728262: 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
- 26728262Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31385
- InChIKey
- XEUWCGJKJWBLBJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCc2c(C1)sc3N=CN(C)C(=O)c23
- Standard InChI
- InChI=1S/C13H15N3O3S/c1-3-19-13(18)16-5-4-8-9(6-16)20-11-10(8)12(17)15(2)7-14-11/h7H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1cnc2sc3c(c2c1)CC[N]C3
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.
- 26726882#26815
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 90.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.255
- 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 · 26728262