Molecule card · MolClass #35394
4261316
4261316: 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
- 4261316Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35394
- InChIKey
- CUXHMKUDOJUELY-XNTDXEJSSA-N
- Canonical SMILES
- COC(=O)C4=C(C)N=C2N(C(=O)C(=Cc1ccoc1)S2)C4(c3ccccc3)
- Standard InChI
- InChI=1S/C20H16N2O4S/c1-12-16(19(24)25-2)17(14-6-4-3-5-7-14)22-18(23)15(27-20(22)21-12)10-13-8-9-26-11-13/h3-11,17H,1-2H3/b15-10+
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)N3[CH]C(SC13)=Cc4cocc4
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
- 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
- 97.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.913
- 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 · 4261316