Molecule card · MolClass #48127
14737095
14737095: 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
- 14737095Mitochondrial Fusion · compound_name
- MolClass ID
- 48127
- InChIKey
- CZVHUYZQVDZEOU-UHFFFAOYSA-N
- Canonical SMILES
- CC=3NC(=O)CC(c1cc2OCOc2(cc1Br))C=3C(=O)OC4CCCCCCC4
- Standard InChI
- InChI=1S/C22H26BrNO5/c1-13-21(22(26)29-14-7-5-3-2-4-6-8-14)16(10-20(25)24-13)15-9-18-19(11-17(15)23)28-12-27-18/h9,11,14,16H,2-8,10,12H2,1H3,(H,24,25)
- Stored Murcko scaffold
- O([CH]C1=CN[CH]CC1c2ccc3OCOc3c2)C4CCCCCCC4
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
- 4
- 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
- 73.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.895
- 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 · 14737095