Molecule card · MolClass #31945
14740947
14740947: 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
- 14740947Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31945
- InChIKey
- JPLRLAMFKKUFIV-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c4cc(cc(c4(OC=3N=C1N(CCCS1)C(=O)C2=3))Br)Br
- Standard InChI
- InChI=1S/C14H8Br2N2O3S/c15-6-4-7-10(19)9-12(21-11(7)8(16)5-6)17-14-18(13(9)20)2-1-3-22-14/h4-5H,1-3H2
- Stored Murcko scaffold
- N=1C=2Oc3ccccc3[CH]C2[CH]N4C1SCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.099 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.017
- 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 · 14740947