Molecule card · MolClass #35197
17403293
17403293: 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
- 17403293Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35197
- InChIKey
- IISFDXWADSHUFD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CCCCc1sc3(NC(NC(=O)c2ccco2)=S)
- Standard InChI
- InChI=1S/C17H18N2O4S2/c1-2-22-16(21)13-10-6-3-4-8-12(10)25-15(13)19-17(24)18-14(20)11-7-5-9-23-11/h5,7,9H,2-4,6,8H2,1H3,(H2,18,19,20,24)
- Stored Murcko scaffold
- o1cccc1[CH]N[CH]Nc2sc3c(c2)CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.885
- 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 · 17403293