Molecule card · MolClass #31987
24814835
24814835: 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
- 24814835Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31987
- InChIKey
- HYRWWDXLOIJVME-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNC(=O)c1coc2nc3ccccc3(nc12))OC
- Standard InChI
- InChI=1S/C15H15N3O4/c1-20-12(21-2)7-16-14(19)9-8-22-15-13(9)17-10-5-3-4-6-11(10)18-15/h3-6,8,12H,7H2,1-2H3,(H,16,19)
- Stored Murcko scaffold
- n1c2occc2nc3ccccc13
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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.939
- 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 · 24814835