Molecule card · MolClass #28348
49648625
49648625: 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
- 49648625Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28348
- InChIKey
- BLIGMUXEYWTOOU-UHFFFAOYSA-N
- Canonical SMILES
- Fc1cccc(F)c1c5nc4c(CCc3onc(c2ccc(cc2)Br)c34)s5
- Standard InChI
- InChI=1S/C20H11BrF2N2OS/c21-11-6-4-10(5-7-11)18-17-14(26-25-18)8-9-15-19(17)24-20(27-15)16-12(22)2-1-3-13(16)23/h1-7H,8-9H2
- Stored Murcko scaffold
- n1oc2c(c1-c3ccccc3)-c4nc(sc4CC2)-c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.725
- 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 · 49648625