Molecule card · MolClass #31228
17507537
17507537: 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
- 17507537Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31228
- InChIKey
- FQAMLOZRIYPJBS-UHFFFAOYSA-N
- Canonical SMILES
- c1cncc(c1)C3=NNC(=Nc2ccc(cc23)Br)c4cccs4
- Standard InChI
- InChI=1S/C17H11BrN4S/c18-12-5-6-14-13(9-12)16(11-3-1-7-19-10-11)21-22-17(20-14)15-4-2-8-23-15/h1-10H,(H,20,22)
- Stored Murcko scaffold
- n1cccc(c1)C2=NNC(=Nc3ccccc32)c4sccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.293
- 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 · 17507537