Molecule card · MolClass #31453
4251274
4251274: 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
- 4251274Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31453
- InChIKey
- PCGGDOHJVPLJOJ-UHFFFAOYSA-N
- Canonical SMILES
- CC3=Nc1ccccc1C(=O)N3(NCc2cc(cs2)Br)
- Standard InChI
- InChI=1S/C14H12BrN3OS/c1-9-17-13-5-3-2-4-12(13)14(19)18(9)16-7-11-6-10(15)8-20-11/h2-6,8,16H,7H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)NCc3sccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.157
- 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 · 4251274