Molecule card · MolClass #46716
24781369
24781369: 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
- 24781369Mitochondrial Fusion · compound_name
- MolClass ID
- 46716
- InChIKey
- KIWQRQZBBIBGGN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)CN3CCNC(=O)C3(CC(=O)NCCN2CCCc1ccccc12)
- Standard InChI
- InChI=1S/C22H34N4O2/c1-22(2,3)16-26-14-11-24-21(28)19(26)15-20(27)23-10-13-25-12-6-8-17-7-4-5-9-18(17)25/h4-5,7,9,19H,6,8,10-16H2,1-3H3,(H,23,27)(H,24,28)
- Stored Murcko scaffold
- c1ccc2c(c1)N(CCN[CH]CC3[CH]NCCN3)CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.276
- 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 · 24781369