Molecule card · MolClass #25713
862079
862079: 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
- 862079Antifungal Pump Inhibitors · compound_name862079Mitochondrial Fusion · compound_name
- MolClass ID
- 25713
- InChIKey
- HEMFQEGSSFEHBB-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C2C=3CCCCC=3(CCN2(C(=O)N1))
- Standard InChI
- InChI=1S/C12H14N2O2/c15-11-7-10-9-4-2-1-3-8(9)5-6-14(10)12(16)13-11/h7H,1-6H2,(H,13,15,16)
- Stored Murcko scaffold
- [CH]1C=C2C3=C(CCN2[CH]N1)CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.559
- 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 · 862079
Mitochondrial Fusion
Dataset #19 · 862079