Molecule card · MolClass #27193
26730884
26730884: 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
- 26730884Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27193
- InChIKey
- CZAMDQHGPVQUGN-UHFFFAOYSA-N
- Canonical SMILES
- CCCC1c2ccsc2(CCN1C(NC)=S)
- Standard InChI
- InChI=1S/C12H18N2S2/c1-3-4-10-9-6-8-16-11(9)5-7-14(10)12(15)13-2/h6,8,10H,3-5,7H2,1-2H3,(H,13,15)
- Stored Murcko scaffold
- [N]1Cc2ccsc2CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.03
- 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 · 26730884