Molecule card · MolClass #34560
24838652
24838652: 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
- 24838652Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34560
- InChIKey
- ZEHNAOMHXMQQTE-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)c1cc(ccc1N(C)C2(=O))S(=O)(=O)NCCC(=O)NC3CCCCCCC3
- Standard InChI
- InChI=1S/C21H30N4O5S/c1-24-18-11-10-16(14-17(18)20(27)25(2)21(24)28)31(29,30)22-13-12-19(26)23-15-8-6-4-3-5-7-9-15/h10-11,14-15,22H,3-9,12-13H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- n1cnc2ccc(SNCC[CH]NC3CCCCCCC3)cc2c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.91
- 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 · 24838652