Molecule card · MolClass #29922
14736640
14736640: 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
- 14736640Antifungal Pump Inhibitors · compound_name14736640Mitochondrial Fusion · compound_name
- MolClass ID
- 29922
- InChIKey
- AIFXATVIFYWHBA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCNC=1CCc2ccccc2(N=1)
- Standard InChI
- InChI=1S/C12H14N2O2/c15-12(16)7-8-13-11-6-5-9-3-1-2-4-10(9)14-11/h1-4H,5-8H2,(H,13,14)(H,15,16)
- Stored Murcko scaffold
- N1=CCCc2ccccc12
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.
- 858657#45932
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.275
- 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 · 14736640
Mitochondrial Fusion
Dataset #19 · 14736640