Molecule card · MolClass #30457
861967
861967: 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
- 861967Antifungal Pump Inhibitors · compound_name861967Mitochondrial Fusion · compound_name
- MolClass ID
- 30457
- InChIKey
- RNLBLHKWAIISER-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C3OC(=O)c2ccccc23
- Standard InChI
- InChI=1S/C15H18N2O4/c1-2-20-15(19)17-9-7-16(8-10-17)13-11-5-3-4-6-12(11)14(18)21-13/h3-6,13H,2,7-10H2,1H3
- Stored Murcko scaffold
- [N]1CCN(CC1)C2O[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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.765
- 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 · 861967
Mitochondrial Fusion
Dataset #19 · 861967