Molecule card · MolClass #26083
17506156
17506156: 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
- 17506156Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26083
- InChIKey
- VQYGELHMXOZDMK-UHFFFAOYSA-N
- Canonical SMILES
- CCN2CN(CCc1ccccc1)CNC2=S
- Standard InChI
- InChI=1S/C13H19N3S/c1-2-16-11-15(10-14-13(16)17)9-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17)
- Stored Murcko scaffold
- [N]1[CH]NCN(C1)CCc2ccccc2
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
- 3
- 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
- 50.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.016
- 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 · 17506156