Molecule card · MolClass #28912
26729907
26729907: 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
- 26729907Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28912
- InChIKey
- NMOYEQAAADDENJ-UHFFFAOYSA-N
- Canonical SMILES
- CCn3nc(C)c(c3(c2nc(CS(=O)(=O)c1ccsc1)no2))Br
- Standard InChI
- InChI=1S/C13H13BrN4O3S2/c1-3-18-12(11(14)8(2)16-18)13-15-10(17-21-13)7-23(19,20)9-4-5-22-6-9/h4-6H,3,7H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1CSc2cscc2)-c3ccn[nH]3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.467
- 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 · 26729907