Molecule card · MolClass #31981
47195833
47195833: 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
- 47195833Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31981
- InChIKey
- OWBKKRAZXRPURV-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NC(=O)N(COCCOC(=O)c1ccccc1)C=C2Br
- Standard InChI
- InChI=1S/C14H13BrN2O5/c15-11-8-17(14(20)16-12(11)18)9-21-6-7-22-13(19)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,16,18,20)
- Stored Murcko scaffold
- O([CH]c1ccccc1)CCOCN2C=C[CH]N[CH]2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.715
- 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 · 47195833