Molecule card · MolClass #50018
22408840
22408840: 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
- 22408840Mitochondrial Fusion · compound_name
- MolClass ID
- 50018
- InChIKey
- VTOWZCKBJXTYMT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1N2CCN(CC2)CC(=O)NC4CCCc3ccccc34)Cl
- Standard InChI
- InChI=1S/C23H28ClN3O/c1-17-9-10-19(24)15-22(17)27-13-11-26(12-14-27)16-23(28)25-21-8-4-6-18-5-2-3-7-20(18)21/h2-3,5,7,9-10,15,21H,4,6,8,11-14,16H2,1H3,(H,25,28)
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN(C[CH]NC3c4ccccc4CCC3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.942 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.6
- 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 · 22408840