Molecule card · MolClass #26902
85201090
85201090: 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
- 85201090Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26902
- InChIKey
- QYMSGCDVZAVONC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cn1)c2ccc3OC(=CC(=O)c3(c2))c4ccsc4
- Standard InChI
- InChI=1S/C19H13NO3S/c1-22-19-5-3-13(10-20-19)12-2-4-17-15(8-12)16(21)9-18(23-17)14-6-7-24-11-14/h2-11H,1H3
- Stored Murcko scaffold
- n1cccc(c1)-c2ccc3OC(=C[CH]c3c2)c4cscc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.318
- 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 · 85201090