Molecule card · MolClass #32031
4244291
4244291: 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
- 4244291Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32031
- InChIKey
- JTONJFUVEFZKSP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CN3CN(CCN2CCOCC2)CSC3=S
- Standard InChI
- InChI=1S/C16H23N3OS2/c21-16-19(12-15-4-2-1-3-5-15)13-18(14-22-16)7-6-17-8-10-20-11-9-17/h1-5H,6-14H2
- Stored Murcko scaffold
- O1CCN(CC1)CCN2CS[CH]N(Cc3ccccc3)C2
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
- 4
- 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
- 76.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.942
- 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 · 4244291