Molecule card · MolClass #28622
4254574
4254574: 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
- 4254574Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28622
- InChIKey
- XYVYUGJGLCIIKR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c2csc3N=C(C)N(C(=O)c23)n4cccc4
- Standard InChI
- InChI=1S/C19H17N3O3S/c1-12-20-18-17(19(23)22(12)21-8-4-5-9-21)14(11-26-18)13-6-7-15(24-2)16(10-13)25-3/h4-11H,1-3H3
- Stored Murcko scaffold
- N1=CN([CH]c2c1scc2-c3ccccc3)n4cccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.255
- 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 · 4254574