Molecule card · MolClass #30489
4246919
4246919: 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
- 4246919Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30489
- InChIKey
- ONQAQPNKXGSGHJ-SEYXRHQNSA-N
- Canonical SMILES
- COC(=O)C3=CC(=O)N(C1CC1)C(=NC2CC2)S3
- Standard InChI
- InChI=1S/C12H14N2O3S/c1-17-11(16)9-6-10(15)14(8-4-5-8)12(18-9)13-7-2-3-7/h6-8H,2-5H2,1H3/b13-12-
- Stored Murcko scaffold
- N(=C1SC=C[CH]N1C2CC2)C3CC3
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.
- 1985186#15974
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.969
- 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 · 4246919