Molecule card · MolClass #31650
24825133
24825133: 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
- 24825133Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31650
- InChIKey
- CAKYMEZSBJGTDN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1(C))S(=O)(=O)N3CCCCC3(c2cccnc2)
- Standard InChI
- InChI=1S/C19H24N2O2S/c1-14-9-10-19(16(3)15(14)2)24(22,23)21-12-5-4-8-18(21)17-7-6-11-20-13-17/h6-7,9-11,13,18H,4-5,8,12H2,1-3H3
- Stored Murcko scaffold
- n1cccc(c1)C2N(Sc3ccccc3)CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.635
- 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 · 24825133