Molecule card · MolClass #32452
22400381
22400381: 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
- 22400381Antifungal Pump Inhibitors · compound_name22400381Mitochondrial Fusion · compound_name
- MolClass ID
- 32452
- InChIKey
- QJVQSIKNNFZXMX-SILNSSARSA-N
- Canonical SMILES
- COC(O)=C3C(C)=NC(c2c(O)ccc1ccccc12)C(=C3(C))C(=O)OC
- Standard InChI
- InChI=1S/C21H21NO5/c1-11-16(20(24)26-3)12(2)22-19(17(11)21(25)27-4)18-14-8-6-5-7-13(14)9-10-15(18)23/h5-10,19,23-24H,1-4H3/b20-16-
- Stored Murcko scaffold
- N1=C[CH]C=CC1c2cccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.514
- 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 · 22400381
Mitochondrial Fusion
Dataset #19 · 22400381