Molecule card · MolClass #33831
7978279
7978279: 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
- 7978279Antifungal Pump Inhibitors · compound_name7978279Mitochondrial Fusion · compound_name
- MolClass ID
- 33831
- InChIKey
- GCXUTYCABPTIIE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(OC=1C=CC(=O)N(N=1)c2ccccc2)C(C)=O
- Standard InChI
- InChI=1S/C16H16N2O5/c1-3-22-16(21)15(11(2)19)23-13-9-10-14(20)18(17-13)12-7-5-4-6-8-12/h4-10,15H,3H2,1-2H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.222
- 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 · 7978279
Mitochondrial Fusion
Dataset #19 · 7978279