Molecule card · MolClass #36620
3713816
3713816: 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
- 3713816Mitochondrial Fusion · compound_name
- MolClass ID
- 36620
- InChIKey
- LGOMVYVBROQGHX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccccc1)Nn3cnc2ccccc23
- Standard InChI
- InChI=1S/C15H13N3O/c19-15(10-12-6-2-1-3-7-12)17-18-11-16-13-8-4-5-9-14(13)18/h1-9,11H,10H2,(H,17,19)
- Stored Murcko scaffold
- n1cn(N[CH]Cc2ccccc2)c3ccccc13
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
- 3
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.085
- 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 · 3713816