Molecule card · MolClass #44994
24839182
24839182: 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
- 24839182Mitochondrial Fusion · compound_name
- MolClass ID
- 44994
- InChIKey
- ITGBPFLUTMWQLQ-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCCN3(CC(=O)C2=C(N)N(Cc1ccccc1)C(=O)N(C)C2(=O))
- Standard InChI
- InChI=1S/C20H26N4O3/c1-14-8-6-7-11-23(14)13-16(25)17-18(21)24(20(27)22(2)19(17)26)12-15-9-4-3-5-10-15/h3-5,9-10,14H,6-8,11-13,21H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C(=CN([CH]1)Cc2ccccc2)[CH]CN3CCCCC3
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
- 7
- 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
- 86.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.867
- 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 · 24839182