Molecule card · MolClass #45803
14730845
14730845: 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
- 14730845Mitochondrial Fusion · compound_name
- MolClass ID
- 45803
- InChIKey
- IFDCDUJHJXZMFA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(Nc1ccccc1)n(n2)C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C17H15N3O/c1-13-12-16(18-15-10-6-3-7-11-15)20(19-13)17(21)14-8-4-2-5-9-14/h2-12,18H,1H3
- Stored Murcko scaffold
- n1ccc(Nc2ccccc2)n1[CH]c3ccccc3
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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.39
- 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 · 14730845