Molecule card · MolClass #28146
24795834
24795834: 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
- 24795834Antifungal Pump Inhibitors · compound_name24795834Mitochondrial Fusion · compound_name
- MolClass ID
- 28146
- InChIKey
- TXJLNEUAJMLTLA-UHFFFAOYSA-N
- Canonical SMILES
- NC1=C(C(=O)CN1(CCO))c2ccccc2
- Standard InChI
- InChI=1S/C12H14N2O2/c13-12-11(9-4-2-1-3-5-9)10(16)8-14(12)6-7-15/h1-5,15H,6-8,13H2
- Stored Murcko scaffold
- c1ccc(cc1)C2=CNC[CH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.158
- 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 · 24795834
Mitochondrial Fusion
Dataset #19 · 24795834