Molecule card · MolClass #52057
4261968
4261968: 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
- 4261968Mitochondrial Fusion · compound_name
- MolClass ID
- 52057
- InChIKey
- VMNBCZKMCSEKFG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)OCCn4c(NC(=O)c2ccco2)nc3ccccc34
- Standard InChI
- InChI=1S/C21H19N3O3/c1-15-6-4-7-16(14-15)26-13-11-24-18-9-3-2-8-17(18)22-21(24)23-20(25)19-10-5-12-27-19/h2-10,12,14H,11,13H2,1H3,(H,22,23,25)
- Stored Murcko scaffold
- n1c2ccccc2n(c1N[CH]c3occc3)CCOc4ccccc4
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.
- 7969379#52019
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.948
- 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 · 4261968