Molecule card · MolClass #28357
24826085
24826085: 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
- 24826085Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28357
- InChIKey
- QSEXTKQPFOPHJI-JFXMLQPQSA-N
- Canonical SMILES
- COCCN=C2N(N=C(C)c1ccco1)C(=CS2)c3cccs3
- Standard InChI
- InChI=1S/C16H17N3O2S2/c1-12(14-5-3-8-21-14)18-19-13(15-6-4-10-22-15)11-23-16(19)17-7-9-20-2/h3-6,8,10-11H,7,9H2,1-2H3/b17-16-,18-12+
- Stored Murcko scaffold
- N(=Cc1occc1)N2[CH]SC=C2c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.68
- 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 · 24826085