Molecule card · MolClass #31570
856363
856363: 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
- 856363Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31570
- InChIKey
- UQKXSDIJXQMRLG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nc2CCCn2c3Br
- Standard InChI
- InChI=1S/C13H13BrN2O/c1-17-10-6-4-9(5-7-10)12-13(14)16-8-2-3-11(16)15-12/h4-7H,2-3,8H2,1H3
- Stored Murcko scaffold
- n1c(cn2c1CCC2)-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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.467
- 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 · 856363