Molecule card · MolClass #29772
22412426
22412426: 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
- 22412426Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29772
- InChIKey
- KBCVLDJYUYFYCC-VWWCSOOPSA-N
- Canonical SMILES
- CCOC(=O)C(C=Nc1ccc3c(c1)nnn3(c2ccc(cc2)Cl))=C(O)OCC
- Standard InChI
- InChI=1S/C20H19ClN4O4/c1-3-28-19(26)16(20(27)29-4-2)12-22-14-7-10-18-17(11-14)23-24-25(18)15-8-5-13(21)6-9-15/h5-12,26H,3-4H2,1-2H3/b19-16+,22-12+
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.891
- 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 · 22412426