Molecule card · MolClass #42819
4245348
4245348: 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
- 4245348Mitochondrial Fusion · compound_name
- MolClass ID
- 42819
- InChIKey
- XYZJCXRWEAEYSU-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(cc1C(=O)N3C=CC=CC3(=Nc12))C(=O)NCc4ccccn4
- Standard InChI
- InChI=1S/C18H15N5O2/c1-22-14(17(24)20-11-12-6-2-4-8-19-12)10-13-16(22)21-15-7-3-5-9-23(15)18(13)25/h2-10H,11H2,1H3,(H,20,24)
- Stored Murcko scaffold
- n1ccccc1CN[CH]c2cc3[CH]N4C=CC=CC4=Nc3[nH]2
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
- 6
- 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
- 79.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.006
- 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 · 4245348