Molecule card · MolClass #27140
24800125
24800125: 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
- 24800125Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27140
- InChIKey
- SYABXXCGMNWUKQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(O)C#Cc3ccc(CN2CCN(C1CCCCC1)C(CCO)C2)s3
- Standard InChI
- InChI=1S/C22H34N2O2S/c1-22(2,26)12-10-20-8-9-21(27-20)17-23-13-14-24(19(16-23)11-15-25)18-6-4-3-5-7-18/h8-9,18-19,25-26H,3-7,11,13-17H2,1-2H3
- Stored Murcko scaffold
- s1cccc1CN2CCN(CC2)C3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.102
- 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 · 24800125