Molecule card · MolClass #29253
14724286
14724286: 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
- 14724286Antifungal Pump Inhibitors · compound_name14724286Mitochondrial Fusion · compound_name
- MolClass ID
- 29253
- InChIKey
- RAQMMAATLOBOEZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(N1CCOCC1)n3cnc2ccccc23
- Standard InChI
- InChI=1S/C12H13N3O2/c16-12(14-5-7-17-8-6-14)15-9-13-10-3-1-2-4-11(10)15/h1-4,9H,5-8H2
- Stored Murcko scaffold
- n1cn([CH]N2CCOCC2)c3ccccc13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.07
- 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 · 14724286
Mitochondrial Fusion
Dataset #19 · 14724286