Molecule card · MolClass #47675
4259101
4259101: 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
- 4259101Mitochondrial Fusion · compound_name
- MolClass ID
- 47675
- InChIKey
- TZSBTUSUTHWKDS-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(cc(c1(O))Br)C3C4=C(O)CCCC4(=NC(C)=C3(C(=O)N2CCCCC2))
- Standard InChI
- InChI=1S/C24H29BrN2O4/c1-3-31-19-13-15(12-16(25)23(19)29)21-20(24(30)27-10-5-4-6-11-27)14(2)26-17-8-7-9-18(28)22(17)21/h12-13,21,28-29H,3-11H2,1-2H3
- Stored Murcko scaffold
- N=1C=C([CH]N2CCCCC2)C(c3ccccc3)C4=CCCCC14
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.905
- 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 · 4259101