Molecule card · MolClass #29181
4246228
4246228: 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
- 4246228Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29181
- InChIKey
- MNPGEMOOTPCDCU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C2NC(=O)c1ccc(cc1N2C(=S)S3)C(=O)OC
- Standard InChI
- InChI=1S/C15H12N2O5S2/c1-3-22-14(20)10-11-16-12(18)8-5-4-7(13(19)21-2)6-9(8)17(11)15(23)24-10/h4-6H,3H2,1-2H3,(H,16,18)
- Stored Murcko scaffold
- S1C=C2N[CH]c3ccccc3N2[CH]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
- 7
- 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
- 142.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.749
- 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 · 4246228