Molecule card · MolClass #26714
49672519
49672519: 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
- 49672519Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26714
- InChIKey
- OOTIIPYEXYSBQL-UHFFFAOYSA-N
- Canonical SMILES
- CN2C3C(CCCCN3(c1ccc(F)cc1S2(=O)(=O)))Br
- Standard InChI
- InChI=1S/C13H16BrFN2O2S/c1-16-13-10(14)4-2-3-7-17(13)11-6-5-9(15)8-12(11)20(16,18)19/h5-6,8,10,13H,2-4,7H2,1H3
- Stored Murcko scaffold
- S1NC2N(c3ccccc13)CCCCC2
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.
- 3716234#36282
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.405
- 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 · 49672519