Molecule card · MolClass #40401
14730498
14730498: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14730498Mitochondrial Fusion · compound_name
- MolClass ID
- 40401
- InChIKey
- NUTVEPLVICAVFD-GXDHUFHOSA-N
- Canonical SMILES
- CCOC(=O)C(C#N)=CC=1COC(C)(CC)CC=1N2CCCC2
- Standard InChI
- InChI=1S/C18H26N2O3/c1-4-18(3)11-16(20-8-6-7-9-20)15(13-23-18)10-14(12-19)17(21)22-5-2/h10H,4-9,11,13H2,1-3H3/b14-10+
- Stored Murcko scaffold
- O1CC=C(N2CCCC2)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.527
- 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.
Mitochondrial Fusion
Dataset #19 · 14730498