Molecule card · MolClass #40104
7973598
7973598: 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
- 7973598Mitochondrial Fusion · compound_name
- MolClass ID
- 40104
- InChIKey
- RUWRGCBGNNYLCB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cc3c1ccccc1n(CC)c3(nc2(N))
- Standard InChI
- InChI=1S/C16H17N3O2/c1-3-19-13-8-6-5-7-10(13)11-9-12(16(20)21-4-2)14(17)18-15(11)19/h5-9H,3-4H2,1-2H3,(H2,17,18)
- Stored Murcko scaffold
- n1cccc2c1[nH]c3ccccc32
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.
- 26148-68-5#4718
- 202345-21-9#4785
- 68006-83-7#6795
- 68006-83-7#7791
- 26148-68-5#8581
- 47194405#28872
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.433
- 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 · 7973598