Molecule card · MolClass #34657
24808229
24808229: 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
- 24808229Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34657
- InChIKey
- XYFDXAHWUKUJQT-QKMFDWEGSA-N
- Canonical SMILES
- CCCCN3C(=O)C(=CC=C2C=Cc1ccccc1N2(CC))SC3=S
- Standard InChI
- InChI=1S/C20H22N2OS2/c1-3-5-14-22-19(23)18(25-20(22)24)13-12-16-11-10-15-8-6-7-9-17(15)21(16)4-2/h6-13H,3-5,14H2,1-2H3/b16-12-,18-13-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=CC=C2C=Cc3ccccc3N2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.379
- 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 · 24808229