Molecule card · MolClass #34462
49824392
49824392: 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
- 49824392Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34462
- InChIKey
- WSVYNTLWTOWPFD-APSNUPSMSA-N
- Canonical SMILES
- Cc3nn(C)cc3(C=NNC(=O)c1csc2CCCCc12)
- Standard InChI
- InChI=1S/C15H18N4OS/c1-10-11(8-19(2)18-10)7-16-17-15(20)13-9-21-14-6-4-3-5-12(13)14/h7-9H,3-6H2,1-2H3,(H,17,20)/b16-7-
- Stored Murcko scaffold
- n1cc(C=NN[CH]c2csc3c2CCCC3)c[nH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.628
- 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 · 49824392