Molecule card · MolClass #27220
49715837
49715837: 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
- 49715837Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27220
- InChIKey
- OLRWWFULTFYOKT-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)Nc3n[n+](C)c(c2ccncc2)s3
- Standard InChI
- InChI=1S/C16H17N4S/c1-3-12-4-6-14(7-5-12)18-16-19-20(2)15(21-16)13-8-10-17-11-9-13/h4-11H,3H2,1-2H3,(H,18,19)/q+1
- Stored Murcko scaffold
- n1ccc(cc1)-c2sc(n[nH+]2)Nc3ccccc3
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
- 69.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.814
- 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 · 49715837