Molecule card · MolClass #28756
24807365
24807365: 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
- 24807365Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28756
- InChIKey
- VGORKQFGGLTDML-UHFFFAOYSA-N
- Canonical SMILES
- C1COC(C1)CNc3c(nc2ccc(cn23)Br)c4cccs4
- Standard InChI
- InChI=1S/C16H16BrN3OS/c17-11-5-6-14-19-15(13-4-2-8-22-13)16(20(14)10-11)18-9-12-3-1-7-21-12/h2,4-6,8,10,12,18H,1,3,7,9H2
- Stored Murcko scaffold
- n1c2ccccn2c(NCC3OCCC3)c1-c4sccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.188
- 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 · 24807365