Molecule card · MolClass #50386
17515094
17515094: 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
- 17515094Mitochondrial Fusion · compound_name
- MolClass ID
- 50386
- InChIKey
- TVNIOZBJOAPHIU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc3nc2ccccc2c(n3)c4ccccc4
- Standard InChI
- InChI=1S/C21H17N3O/c1-25-17-13-11-16(12-14-17)22-21-23-19-10-6-5-9-18(19)20(24-21)15-7-3-2-4-8-15/h2-14H,1H3,(H,22,23,24)
- Stored Murcko scaffold
- n1c(nc(-c2ccccc2)c3ccccc13)Nc4ccccc4
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.
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
- 47.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.968
- 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 · 17515094