Molecule card · MolClass #33901
7966487
7966487: 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
- 7966487Antifungal Pump Inhibitors · compound_name7966487Mitochondrial Fusion · compound_name
- MolClass ID
- 33901
- InChIKey
- JRLKQIXGHJUHMF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C(=O)Cn3ncc2ccccc23
- Standard InChI
- InChI=1S/C16H20N4O3/c1-2-23-16(22)19-9-7-18(8-10-19)15(21)12-20-14-6-4-3-5-13(14)11-17-20/h3-6,11H,2,7-10,12H2,1H3
- Stored Murcko scaffold
- n1cc2ccccc2n1C[CH]N3CC[N]CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.293
- 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 · 7966487
Mitochondrial Fusion
Dataset #19 · 7966487