Molecule card · MolClass #31999
49679391
49679391: 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
- 49679391Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31999
- InChIKey
- TYMQORKJMAOSIZ-COOPMVRXSA-N
- Canonical SMILES
- Cc3ncc(CO)c4C=C(C(=O)Nc1ccccc1Cl)C(=Nc2cccc(c2)C(N)=O)Oc34
- Standard InChI
- InChI=1S/C24H19ClN4O4/c1-13-21-17(15(12-30)11-27-13)10-18(23(32)29-20-8-3-2-7-19(20)25)24(33-21)28-16-6-4-5-14(9-16)22(26)31/h2-11,30H,12H2,1H3,(H2,26,31)(H,29,32)/b28-24-
- Stored Murcko scaffold
- n1ccc2C=C([CH]Nc3ccccc3)C(=Nc4ccccc4)Oc2c1
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.
- 14734178#39051
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.886 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.082
- 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 · 49679391