Molecule card · MolClass #34310
49718437
49718437: 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
- 49718437Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34310
- InChIKey
- JMMOJJKNCVUMGC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)n3cnnn3
- Standard InChI
- InChI=1S/C14H13N5O2S/c1-11-2-8-14(9-3-11)22(20,21)16-12-4-6-13(7-5-12)19-10-15-17-18-19/h2-10,16H,1H3
- Stored Murcko scaffold
- n1ncn(n1)-c2ccc(cc2)NSc3ccccc3
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
- 98.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.906
- 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 · 49718437