Molecule card · MolClass #52178
4245214
4245214: 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
- 4245214Mitochondrial Fusion · compound_name
- MolClass ID
- 52178
- InChIKey
- VCTYMYPBWQJITJ-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)C=C(OCCCC(=O)N1CCN(CC1)c2ccccc2)c3ccccc34
- Standard InChI
- InChI=1S/C24H27N3O3/c1-25-21-11-6-5-10-20(21)22(18-24(25)29)30-17-7-12-23(28)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3
- Stored Murcko scaffold
- n1ccc(OCCC[CH]N2CCN(c3ccccc3)CC2)c4ccccc14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.386
- 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 · 4245214