Molecule card · MolClass #28004
3716740
3716740: 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
- 3716740Antifungal Pump Inhibitors · compound_name3716740Mitochondrial Fusion · compound_name
- MolClass ID
- 28004
- InChIKey
- CZXYTEOLEDYYFR-SFQUDFHCSA-N
- Canonical SMILES
- COC(=O)NC(C)=C2NC(=O)c1ccccc1C(N2)c3ccccc3
- Standard InChI
- InChI=1S/C19H19N3O3/c1-12(20-19(24)25-2)17-21-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(23)22-17/h3-11,16,21H,1-2H3,(H,20,24)(H,22,23)/b17-12+
- Stored Murcko scaffold
- c1ccc(cc1)C2N[CH]N[CH]c3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.011
- 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 · 3716740
Mitochondrial Fusion
Dataset #19 · 3716740