Molecule card · MolClass #42495
14745470
14745470: 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
- 14745470Mitochondrial Fusion · compound_name
- MolClass ID
- 42495
- InChIKey
- JOICTNRUICKYKF-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NNC(c1ccccc1)C3(NC(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C16H15N3O2/c20-15(12-9-5-2-6-10-12)17-14-13(18-19-16(14)21)11-7-3-1-4-8-11/h1-10,13-14,18H,(H,17,20)(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC2[CH]NNC2c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.368
- 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 · 14745470