Molecule card · MolClass #31821
24790279
24790279: 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
- 24790279Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31821
- InChIKey
- JSUGIZCMJTUFBL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc3csc(NC(=O)Cn2cnc1c2(C(=O)N(C)C(=O)N1(C)))n3
- Standard InChI
- InChI=1S/C16H18N6O5S/c1-4-27-11(24)5-9-7-28-15(18-9)19-10(23)6-22-8-17-13-12(22)14(25)21(3)16(26)20(13)2/h7-8H,4-6H2,1-3H3,(H,18,19,23)
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)C[CH]Nc3nccs3
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.348
- 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 · 24790279