Molecule card · MolClass #29924
3713262
3713262: 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
- 3713262Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29924
- InChIKey
- FRTASWZYMMCPJW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2OC(COc2(c1))c3nnc(o3)S
- Standard InChI
- InChI=1S/C10H8N2O3S/c16-10-12-11-9(15-10)8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2,(H,12,16)
- Stored Murcko scaffold
- n1nc(oc1)C2Oc3ccccc3OC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.502
- 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 · 3713262