Molecule card · MolClass #45307
14732047
14732047: 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
- 14732047Mitochondrial Fusion · compound_name
- MolClass ID
- 45307
- InChIKey
- JORBYJWNMYYAHL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccco1)N2CCN(CC2)C(=O)c3nn4cccnc4(c3Cl)
- Standard InChI
- InChI=1S/C16H14ClN5O3/c17-12-13(19-22-5-2-4-18-14(12)22)16(24)21-8-6-20(7-9-21)15(23)11-3-1-10-25-11/h1-5,10H,6-9H2
- Stored Murcko scaffold
- n1cccn2nc(cc12)[CH]N3CCN([CH]c4occc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.768 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.43
- 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 · 14732047