Molecule card · MolClass #28407
24814551
24814551: 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
- 24814551Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28407
- InChIKey
- KLCZTZGOIQCPOB-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCS(CC1CC1(Cl)Cl)=NS(=O)(=O)c2ccc(C)cc2
- Standard InChI
- InChI=1S/C16H23Cl2NO2S2/c1-3-4-5-10-22(12-14-11-16(14,17)18)19-23(20,21)15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3
- Stored Murcko scaffold
- N(Sc1ccccc1)=[S]CC2CC2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.832
- 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 · 24814551