Molecule card · MolClass #26465
24797397
24797397: 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
- 24797397Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26465
- InChIKey
- AIOAEQSZTSTQQI-UHFFFAOYSA-N
- Canonical SMILES
- CCC[n+]3c2ccc1CCCCc1c2sc3(C)
- Standard InChI
- InChI=1S/C15H20NS/c1-3-10-16-11(2)17-15-13-7-5-4-6-12(13)8-9-14(15)16/h8-9H,3-7,10H2,1-2H3/q+1
- Stored Murcko scaffold
- s1c[nH+]c2ccc3c(c12)CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.78
- 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 · 24797397