Molecule card · MolClass #44507
3716224
3716224: 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
- 3716224Mitochondrial Fusion · compound_name
- MolClass ID
- 44507
- InChIKey
- YXCMCJNFHRGGJI-UHFFFAOYSA-N
- Canonical SMILES
- CC4=C(NC(=O)CN2CCCc1ccccc12)C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C22H24N4O2/c1-16-21(22(28)26(24(16)2)18-11-4-3-5-12-18)23-20(27)15-25-14-8-10-17-9-6-7-13-19(17)25/h3-7,9,11-13H,8,10,14-15H2,1-2H3,(H,23,27)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C(=CN2)N[CH]CN3c4ccccc4CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.346
- 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 · 3716224