Molecule card · MolClass #34831
22412867
22412867: 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
- 22412867Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34831
- InChIKey
- JTFWJZSDIREVFS-UHFFFAOYSA-N
- Canonical SMILES
- CSc3ccccc3(OC1CCN(CC1)Cc2ccccc2)
- Standard InChI
- InChI=1S/C19H23NOS/c1-22-19-10-6-5-9-18(19)21-17-11-13-20(14-12-17)15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)C2CCN(Cc3ccccc3)CC2
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.
- 22412746#49913
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 37.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.785
- 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 · 22412867