Molecule card · MolClass #27906
47194566
47194566: 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
- 47194566Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27906
- InChIKey
- UFKUQROJBMEUTQ-NKUHCKNESA-N
- Canonical SMILES
- CN3C(=O)C2(CC2(c1ccccc1))(N=C3SC)
- Standard InChI
- InChI=1S/C13H14N2OS/c1-15-11(16)13(14-12(15)17-2)8-10(13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-,13?/m0/s1
- Stored Murcko scaffold
- [N]1C=NC2([CH]1)CC2c3ccccc3
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
- 3
- 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
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.75
- 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 · 47194566