Molecule card · MolClass #33072
47195321
47195321: 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
- 47195321Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33072
- InChIKey
- UDTQLIFTMFDQAL-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)NC2c3ccccc3(CSc1ccccc12)
- Standard InChI
- InChI=1S/C17H18N2OS/c1-2-18-17(20)19-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16/h3-10,16H,2,11H2,1H3,(H2,18,19,20)
- Stored Murcko scaffold
- S1c2ccccc2Cc3ccccc3C1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.223
- 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 · 47195321