Molecule card · MolClass #31414
24833659
24833659: 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
- 24833659Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31414
- InChIKey
- CMERELDMWSBSHX-UHFFFAOYSA-N
- Canonical SMILES
- CCCn1c(O)nnc1SCc3nc2ccccc2s3
- Standard InChI
- InChI=1S/C13H14N4OS2/c1-2-7-17-12(18)15-16-13(17)19-8-11-14-9-5-3-4-6-10(9)20-11/h3-6H,2,7-8H2,1H3,(H,15,18)
- Stored Murcko scaffold
- n1nc(SCc2nc3ccccc3s2)[nH]c1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.959
- 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 · 24833659