Molecule card · MolClass #32128
14728087
14728087: 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
- 14728087Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32128
- InChIKey
- HLGBPJFTRPNCFX-UHFFFAOYSA-N
- Canonical SMILES
- c1cncc(c1)c3nnc(c2ccc(cc2)Br)c4nocc34
- Standard InChI
- InChI=1S/C16H9BrN4O/c17-12-5-3-10(4-6-12)15-16-13(9-22-21-16)14(19-20-15)11-2-1-7-18-8-11/h1-9H
- Stored Murcko scaffold
- n1nc(-c2cnccc2)c3conc3c1-c4ccccc4
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
- 3
- 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
- 64.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.173 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.934
- 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 · 14728087