Molecule card · MolClass #26114
22403442
22403442: 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
- 22403442Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26114
- InChIKey
- VFLSFDOFXUHWMN-CFGJQEBVSA-N
- Canonical SMILES
- CCOC(=O)N3C1C=C(C)C1C2CC(=O)N23
- Standard InChI
- InChI=1S/C11H14N2O3/c1-3-16-11(15)13-7-4-6(2)10(7)8-5-9(14)12(8)13/h4,7-8,10H,3,5H2,1-2H3/t7?,8-,10-/m0/s1
- Stored Murcko scaffold
- [N]1N2[CH]CC2C3C=CC13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0
- 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 · 22403442