Molecule card · MolClass #52201
4242089
4242089: 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
- 4242089Mitochondrial Fusion · compound_name
- MolClass ID
- 52201
- InChIKey
- ZYGYCMUYEJACGI-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccc(cc5(NC(=O)CN1CCN(CC1)C3c4ccccc4(c2ccccc23)))NC(C)=O
- Standard InChI
- InChI=1S/C28H30N4O3/c1-19(33)29-20-11-12-26(35-2)25(17-20)30-27(34)18-31-13-15-32(16-14-31)28-23-9-5-3-7-21(23)22-8-4-6-10-24(22)28/h3-12,17,28H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CN2CCN(CC2)C3c4ccccc4-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.
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.564 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.816
- 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 · 4242089