Molecule card · MolClass #29586
3711398
3711398: 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
- 3711398Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29586
- InChIKey
- JSEYCEVEHYEHRS-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Oc4ccccc4(C=C1C(=O)N3CCSC3(c2ccco2))
- Standard InChI
- InChI=1S/C17H13NO4S/c19-15(18-7-9-23-16(18)14-6-3-8-21-14)12-10-11-4-1-2-5-13(11)22-17(12)20/h1-6,8,10,16H,7,9H2
- Stored Murcko scaffold
- o1cccc1C2SCCN2[CH]C=3[CH]Oc4ccccc4C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.152
- 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 · 3711398