Molecule card · MolClass #34215
51087615
51087615: 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
- 51087615Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34215
- InChIKey
- HDFCPCXTBXSJFF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2C(=O)c1ccccc1S2(=O)(=O))Nc3ccon3
- Standard InChI
- InChI=1S/C12H9N3O5S/c16-11(13-10-5-6-20-14-10)7-15-12(17)8-3-1-2-4-9(8)21(15,18)19/h1-6H,7H2,(H,13,14,16)
- Stored Murcko scaffold
- n1occc1N[CH]CN2Sc3ccccc3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.379
- 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 · 51087615