Molecule card · MolClass #29272
49719743
49719743: 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
- 49719743Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29272
- InChIKey
- ZESHXTLJIOCCNH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nnc1n2(CCS1))c3ccc(o3)Br
- Standard InChI
- InChI=1S/C9H7BrN4O2S/c10-6-2-1-5(16-6)7(15)11-8-12-13-9-14(8)3-4-17-9/h1-2H,3-4H2,(H,11,12,15)
- Stored Murcko scaffold
- n1nc(N[CH]c2occc2)n3c1SCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.147 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.801
- 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 · 49719743