Molecule card · MolClass #35352
14721253
14721253: 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
- 14721253Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35352
- InChIKey
- YKMICNZALZAKQP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(c2nnnn2(CS(=O)(=O)c1ccc(C)cc1))N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C24H32N6O2S/c1-19(2)17-23(29-15-13-28(14-16-29)21-7-5-4-6-8-21)24-25-26-27-30(24)18-33(31,32)22-11-9-20(3)10-12-22/h4-12,19,23H,13-18H2,1-3H3
- Stored Murcko scaffold
- n1nc(n(n1)CSc2ccccc2)CN3CCN(c4ccccc4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.617 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.21
- 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 · 14721253