Molecule card · MolClass #35411
4255009
4255009: 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
- 4255009Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35411
- InChIKey
- XUKJJHYJUQXCTJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3occc3(C(=O)NCc2cccc(CNC(=O)c1ccoc1(C))c2)
- Standard InChI
- InChI=1S/C20H20N2O4/c1-13-17(6-8-25-13)19(23)21-11-15-4-3-5-16(10-15)12-22-20(24)18-7-9-26-14(18)2/h3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24)
- Stored Murcko scaffold
- o1ccc(c1)[CH]NCc2cccc(c2)CN[CH]c3cocc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.934
- 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 · 4255009