Molecule card · MolClass #31023
17406629
17406629: 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
- 17406629Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31023
- InChIKey
- AKXYNCIRZOXPTK-ZMOGYAJESA-N
- Canonical SMILES
- COC(=O)c4ccccc4(N=CC=3CCc2c(c(C)nn2(c1ccccn1))C=3(O))
- Standard InChI
- InChI=1S/C22H20N4O3/c1-14-20-18(26(25-14)19-9-5-6-12-23-19)11-10-15(21(20)27)13-24-17-8-4-3-7-16(17)22(28)29-2/h3-9,12-13,27H,10-11H2,1-2H3/b24-13+
- Stored Murcko scaffold
- n1ccccc1-n2ncc3C=C(C=Nc4ccccc4)CCc32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.399
- 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 · 17406629