Molecule card · MolClass #27323
47193375
47193375: 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
- 47193375Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27323
- InChIKey
- DSESZXZKBYQWIK-UHFFFAOYSA-N
- Canonical SMILES
- COc3ncccc3(c1nnn(n1)c2ccccc2Br)
- Standard InChI
- InChI=1S/C13H10BrN5O/c1-20-13-9(5-4-8-15-13)12-16-18-19(17-12)11-7-3-2-6-10(11)14/h2-8H,1H3
- Stored Murcko scaffold
- n1nn(nc1-c2cnccc2)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 65.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.033
- 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 · 47193375