Molecule card · MolClass #28642
87342016
87342016: 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
- 87342016Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28642
- InChIKey
- LAJBOSUJODRQFU-UHFFFAOYSA-N
- Canonical SMILES
- CC#CCN2C=C(C(=O)OCC)C(C)N(Cc1ccc(cc1)Br)S2(=O)(=O)
- Standard InChI
- InChI=1S/C18H21BrN2O4S/c1-4-6-11-20-13-17(18(22)25-5-2)14(3)21(26(20,23)24)12-15-7-9-16(19)10-8-15/h7-10,13-14H,5,11-12H2,1-3H3
- Stored Murcko scaffold
- S1NC=CCN1Cc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.059
- 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 · 87342016