Molecule card · MolClass #29364
22411704
22411704: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22411704Antifungal Pump Inhibitors · compound_name22411704Mitochondrial Fusion · compound_name
- MolClass ID
- 29364
- InChIKey
- UICMPPGVEDBMKM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cn4nc(c1ccccc1)c3cnc2ccc(CC)cc2c34
- Standard InChI
- InChI=1S/C22H21N3O2/c1-3-15-10-11-19-17(12-15)22-18(13-23-19)21(16-8-6-5-7-9-16)24-25(22)14-20(26)27-4-2/h5-13H,3-4,14H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(n[nH]c2c3ccccc13)-c4ccccc4
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.
- 1987330#17634
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.941
- 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 · 22411704
Mitochondrial Fusion
Dataset #19 · 22411704