Molecule card · MolClass #30604
24814797
24814797: 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
- 24814797Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30604
- InChIKey
- OLDXKSBNFBZVJW-GIJQJNRQSA-N
- Canonical SMILES
- Oc2oc(nc2(C=Nc1ccccn1))c3ccccc3Br
- Standard InChI
- InChI=1S/C15H10BrN3O2/c16-11-6-2-1-5-10(11)14-19-12(15(20)21-14)9-18-13-7-3-4-8-17-13/h1-9,20H/b18-9+
- Stored Murcko scaffold
- n1ccccc1N=Cc2nc(oc2)-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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.843
- 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 · 24814797