Molecule card · MolClass #31969
89853874
89853874: 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
- 89853874Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31969
- InChIKey
- VYADOSISQMEURX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=CN(Cc1cccc(c1)Br)S(=O)(=O)NC2(C)
- Standard InChI
- InChI=1S/C14H17BrN2O4S/c1-3-21-14(18)13-9-17(22(19,20)16-10(13)2)8-11-5-4-6-12(15)7-11/h4-7,9-10,16H,3,8H2,1-2H3
- Stored Murcko scaffold
- S1NCC=CN1Cc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.382
- 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 · 89853874