Molecule card · MolClass #34044
49678768
49678768: 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
- 49678768Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34044
- InChIKey
- IALIDAABGLWRTC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn(n1)S(=O)(=O)c2ccc3OC(=O)C=Cc3(c2)
- Standard InChI
- InChI=1S/C13H10N2O4S/c1-9-6-7-15(14-9)20(17,18)11-3-4-12-10(8-11)2-5-13(16)19-12/h2-8H,1H3
- Stored Murcko scaffold
- n1cccn1Sc2ccc3O[CH]C=Cc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.577
- 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 · 49678768