Molecule card · MolClass #48622
14737291
14737291: 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
- 14737291Mitochondrial Fusion · compound_name
- MolClass ID
- 48622
- InChIKey
- GKZCPZWORPNLBD-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccccc5(CNC(=O)C4=NN(c1ccc(C)cc1)C(=O)c3c4(c2ccccc2n3(C)))
- Standard InChI
- InChI=1S/C27H24N4O3/c1-17-12-14-19(15-13-17)31-27(33)25-23(20-9-5-6-10-21(20)30(25)2)24(29-31)26(32)28-16-18-8-4-7-11-22(18)34-3/h4-15H,16H2,1-3H3,(H,28,32)
- Stored Murcko scaffold
- N1=C([CH]NCc2ccccc2)c3c([CH]N1c4ccccc4)[nH]c5ccccc53
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.
- 24812444#46999
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.515
- 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 · 14737291