Molecule card · MolClass #33283
860719
860719: 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
- 860719Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33283
- InChIKey
- MFCSRCGXHZOUMY-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c3c(nc(n3(CCSc1nc2ccccc2(o1)))Br)N(C)C4(=O)
- Standard InChI
- InChI=1S/C16H14BrN5O3S/c1-20-12-11(13(23)21(2)16(20)24)22(14(17)19-12)7-8-26-15-18-9-5-3-4-6-10(9)25-15/h3-6H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)CCSc3nc4ccccc4o3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.339
- 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 · 860719