Molecule card · MolClass #35108
17504218
17504218: 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
- 17504218Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35108
- InChIKey
- LXQZUQKGQOUOEE-FRKPEAEDSA-N
- Canonical SMILES
- CC(=NNC(=O)c1cc(ccc1(O))Cl)c2ccc(Br)s2
- Standard InChI
- InChI=1S/C13H10BrClN2O2S/c1-7(11-4-5-12(14)20-11)16-17-13(19)9-6-8(15)2-3-10(9)18/h2-6,18H,1H3,(H,17,19)/b16-7+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]c2ccccc2
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.
- 3552232#12075
- 17507582#50608
- OCc1ccccc1C(=O)NN=Cc1sccc1#154559
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.654 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.734
- 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 · 17504218