Molecule card · MolClass #29474
862786
862786: 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
- 862786Antifungal Pump Inhibitors · compound_name862786Mitochondrial Fusion · compound_name
- MolClass ID
- 29474
- InChIKey
- ZGDFJBZUNCYXMP-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(c1ccccc1N2CC(=O)N(CC(N)=O)C23(C))
- Standard InChI
- InChI=1S/C15H19N3O2/c1-14(2)10-6-4-5-7-11(10)17-9-13(20)18(8-12(16)19)15(14,17)3/h4-7H,8-9H2,1-3H3,(H2,16,19)
- Stored Murcko scaffold
- [N]1[CH]CN2c3ccccc3CC12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.04
- 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 · 862786
Mitochondrial Fusion
Dataset #19 · 862786