Molecule card · MolClass #26064
3717420
3717420: 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
- 3717420Antifungal Pump Inhibitors · compound_name3717420Mitochondrial Fusion · compound_name
- MolClass ID
- 26064
- InChIKey
- MLZOWQOWNSYOSZ-VGOFMYFVSA-N
- Canonical SMILES
- Cc2cccc(N=CC1=C(O)C=C(C)OC1(=O))n2
- Standard InChI
- InChI=1S/C13H12N2O3/c1-8-4-3-5-12(15-8)14-7-10-11(16)6-9(2)18-13(10)17/h3-7,16H,1-2H3/b14-7+
- Stored Murcko scaffold
- n1ccccc1N=CC=2[CH]OC=CC2
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.
- 3711440#36354
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.636
- 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 · 3717420
Mitochondrial Fusion
Dataset #19 · 3717420