Molecule card · MolClass #35034
17508992
17508992: 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
- 17508992Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35034
- InChIKey
- LMHJUTIPWOKOLQ-JLHYYAGUSA-N
- Canonical SMILES
- OCCNC(=O)C(=Cc1ccc(cc1)Br)NC(=O)c2cccs2
- Standard InChI
- InChI=1S/C16H15BrN2O3S/c17-12-5-3-11(4-6-12)10-13(15(21)18-7-8-20)19-16(22)14-2-1-9-23-14/h1-6,9-10,20H,7-8H2,(H,18,21)(H,19,22)/b13-10+
- Stored Murcko scaffold
- s1cccc1[CH]NC=Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.146
- 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 · 17508992