Molecule card · MolClass #33035
49669068
49669068: 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
- 49669068Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33035
- InChIKey
- UTQLEGGHINEVLK-BMRADRMJSA-N
- Canonical SMILES
- CC2=C(C(C)(C)C)SC(=NC(=O)c1ccccc1(O))N2(C)
- Standard InChI
- InChI=1S/C16H20N2O2S/c1-10-13(16(2,3)4)21-15(18(10)5)17-14(20)11-8-6-7-9-12(11)19/h6-9,19H,1-5H3/b17-15+
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C2SC=CN2
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.
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
- 78.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.031
- 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 · 49669068